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

• ChemBase编号: 698669
• 分子式: C31H31N3O4S
• 平均质量: 541.66054
• 单一同位素质量: 541.20352749
• SMILES: c1(c(CN(C(=O)c2sccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N3O4S/c35-25-8-10-33(11-9-25)30-24(15-23-14-21-3-1-4-22(21)16-26(23)32-30)18-34(31(36)29-5-2-12-39-29)17-20-6-7-27-28(13-20)38-19-37-27/h2,5-7,12-16,25,35H,1,3-4,8-11,17-19H2
• InChIKey: JANPXJRIOZGJKC-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}thiophene-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}thiophene-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}-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): 4.890875
• LogD (pH = 7.4): 5.4279175
• Log P: 5.4422007
• 摩尔折射率: 152.0807 cm^3
• 极化性: 58.637646 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: 4.4
• LOG S: -5.86
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6