N-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 480534
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c3c(cncc3)ccc2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C25H27N3O3/c1-27(16-20-7-4-6-19-14-26-12-11-23(19)20)25(30)21-9-10-24(29)28(17-21)15-18-5-3-8-22(13-18)31-2/h3-8,11-14,21H,9-10,15-17H2,1-2H3
• InChIKey: BBFBTZFMGILUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-1-(3-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0611932
• LogD (pH = 7.4): 2.169157
• Log P: 2.1707761
• 摩尔折射率: 119.4388 cm^3
• 极化性: 47.312695 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.85
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5