(isoquinolin-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 574253
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: c1(c2c(cncc2)ccc1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccc2c1ccnc2)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33N3O/c1-28-15-11-22(12-16-28)19-29(17-13-21-6-8-25(30-2)9-7-21)20-24-5-3-4-23-18-27-14-10-26(23)24/h3-10,14,18,22H,11-13,15-17,19-20H2,1-2H3
• InChIKey: RBRHJLIZODMPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (5-isoquinolinylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8329282
• LogD (pH = 7.4): -0.8891027
• Log P: 4.029317
• 摩尔折射率: 124.9939 cm^3
• 极化性: 49.824867 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -2.0
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7