N-(isoquinolin-5-ylmethyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 850663
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)N(Cc2c3c(cncc3)ccc2)C)CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H25N3O3/c1-22(13-16-5-3-4-15-12-21-9-8-18(15)16)20(25)17-6-7-19(24)23(14-17)10-11-26-2/h3-5,8-9,12,17H,6-7,10-11,13-14H2,1-2H3
• InChIKey: ANDQSDKPKLJODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-1-(2-methoxyethyl)-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): 0.44741595
• LogD (pH = 7.4): 0.5553796
• Log P: 0.55699885
• 摩尔折射率: 99.4065 cm^3
• 极化性: 39.568405 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: 0.39
• LOG S: -2.12
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6