5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}isoquinoline

• ChemBase编号: 568143
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)(C1CN(Cc2c3c(cncc3)ccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H26N2O3/c1-28-22-9-8-17(13-23(22)29-2)24(27)20-7-4-12-26(16-20)15-19-6-3-5-18-14-25-11-10-21(18)19/h3,5-6,8-11,13-14,20H,4,7,12,15-16H2,1-2H3
• InChIKey: QBINGCHOTFZKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}isoquinoline
• IUPAC传统名: 5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}isoquinoline
• 别名: (3,4-dimethoxyphenyl)[1-(5-isoquinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.540419
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42632058
• LogD (pH = 7.4): 2.204662
• Log P: 3.3543615
• 摩尔折射率: 113.8654 cm^3
• 极化性: 45.33273 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4