N-(5-chloro-2-methoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 793373
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: c1(NC(=O)CCC2CN(Cc3c4c(cncc4)ccc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1cccc2c1ccnc2)Cl
• InChI: InChI=1S/C25H28ClN3O2/c1-31-24-9-8-21(26)14-23(24)28-25(30)10-7-18-4-3-13-29(16-18)17-20-6-2-5-19-15-27-12-11-22(19)20/h2,5-6,8-9,11-12,14-15,18H,3-4,7,10,13,16-17H2,1H3,(H,28,30)
• InChIKey: SXAWBQYYCZYIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(5-isoquinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9845308
• LogD (pH = 7.4): 2.4344249
• Log P: 4.3513565
• 摩尔折射率: 125.9203 cm^3
• 极化性: 49.4828 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6