N-(isoquinolin-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 598998
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C22H29N3O2/c1-24(15-18-5-2-4-17-14-23-10-7-21(17)18)22(26)19-6-3-11-25(16-19)20-8-12-27-13-9-20/h2,4-5,7,10,14,19-20H,3,6,8-9,11-13,15-16H2,1H3
• InChIKey: OYRJNJTYQKPOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0487716
• LogD (pH = 7.4): -1.0160145
• Log P: 1.5170606
• 摩尔折射率: 107.213 cm^3
• 极化性: 42.86314 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4