N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

• ChemBase编号: 626450
• 分子式: C34H39N5O4
• 平均质量: 581.70456
• 单一同位素质量: 581.30020475
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)CCn1nc(cc1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H39N5O4/c1-22-14-23(2)39(36-22)13-10-33(41)38(19-24-6-7-31-32(15-24)43-21-42-31)20-28-17-27-16-25-4-3-5-26(25)18-30(27)35-34(28)37-11-8-29(40)9-12-37/h6-7,14-18,29,40H,3-5,8-13,19-21H2,1-2H3
• InChIKey: QFMARYHJHQUSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7911117
• LogD (pH = 7.4): 4.3311996
• Log P: 4.345524
• 摩尔折射率: 177.3632 cm^3
• 极化性: 64.2031 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.77
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 8