N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 362115
• 分子式: C33H34FN3O5
• 平均质量: 571.6385632
• 单一同位素质量: 571.24824942
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)CCc1ccc(cc1)F
• InChI: InChI=1S/C33H34FN3O5/c1-40-28-10-6-24-15-26(32(35-29(24)17-28)36-13-2-3-23(18-36)20-38)19-37(14-12-22-4-8-27(34)9-5-22)33(39)25-7-11-30-31(16-25)42-21-41-30/h4-11,15-17,23,38H,2-3,12-14,18-21H2,1H3
• InChIKey: ZHAMQNDRHDYEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.790534
• LogD (pH = 7.4): 5.2851644
• Log P: 5.297483
• 摩尔折射率: 158.4634 cm^3
• 极化性: 61.188625 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.84
• LOG S: -6.66
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 8