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

• ChemBase编号: 520559
• 分子式: C32H33N3O4S
• 平均质量: 555.68712
• 单一同位素质量: 555.21917755
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O4S/c1-20-9-12-40-30(20)32(37)35(17-21-5-6-28-29(13-21)39-19-38-28)18-25-15-24-14-22-3-2-4-23(22)16-27(24)33-31(25)34-10-7-26(36)8-11-34/h5-6,9,12-16,26,36H,2-4,7-8,10-11,17-19H2,1H3
• InChIKey: AWMJISWOYNOAAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.4042964
• LogD (pH = 7.4): 5.941339
• Log P: 5.9556217
• 摩尔折射率: 157.1219 cm^3
• 极化性: 60.394733 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.9
• LOG S: -7.59
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6