N-cyclohexyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 661383
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)NC1CCCCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)NC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O/c1-2-23(15-17-10-12-21-13-11-17)19-9-6-14-24(16-19)20(25)22-18-7-4-3-5-8-18/h10-13,18-19H,2-9,14-16H2,1H3,(H,22,25)
• InChIKey: SUFXFVZKYZPEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4319238
• LogD (pH = 7.4): 1.318048
• Log P: 2.4542825
• 摩尔折射率: 101.2815 cm^3
• 极化性: 39.464035 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.61
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4