(isoquinolin-5-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 670327
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2c3c(cncc3)ccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccc2c1ccnc2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H35N3O2/c1-31-17-16-30(20-24-8-5-7-23-18-28-13-10-26(23)24)19-22-11-14-29(15-12-22)21-25-6-3-4-9-27(25)32-2/h3-10,13,18,22H,11-12,14-17,19-21H2,1-2H3
• InChIKey: QHXAVVZGGFANGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (5-isoquinolinylmethyl){[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8177314
• LogD (pH = 7.4): -0.02608245
• Log P: 3.69368
• 摩尔折射率: 131.2824 cm^3
• 极化性: 52.394737 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.16
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8