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

• ChemBase编号: 760470
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(CC(C(=O)N(Cc2c3c(cncc3)ccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H23N3O2/c1-22(12-15-4-2-3-14-11-21-10-9-18(14)15)20(25)16-5-8-19(24)23(13-16)17-6-7-17/h2-4,9-11,16-17H,5-8,12-13H2,1H3
• InChIKey: JXXCDZFLDWIZIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95995593
• LogD (pH = 7.4): 1.0679196
• Log P: 1.069539
• 摩尔折射率: 95.5742 cm^3
• 极化性: 38.15278 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.85
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4