1-cycloheptyl-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 440647
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(CC(C(=O)NCc2cc3c(nccc3)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H29N3O2/c27-22-12-10-19(16-26(22)20-7-3-1-2-4-8-20)23(28)25-15-17-9-11-21-18(14-17)6-5-13-24-21/h5-6,9,11,13-14,19-20H,1-4,7-8,10,12,15-16H2,(H,25,28)
• InChIKey: QWCBYSXUSVOQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-(6-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.631933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.973645
• LogD (pH = 7.4): 3.0095088
• Log P: 3.0099878
• 摩尔折射率: 108.7095 cm^3
• 极化性: 43.690216 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4