N-cyclohexyl-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide

• ChemBase编号: 384037
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)NC1CCCCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)NC1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C20H32N4O/c1-23(15-12-17-8-5-6-13-21-17)19-11-7-14-24(16-19)20(25)22-18-9-3-2-4-10-18/h5-6,8,13,18-19H,2-4,7,9-12,14-16H2,1H3,(H,22,25)
• InChIKey: NDWASHRSQCRJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.281763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48466492
• LogD (pH = 7.4): 1.2692568
• Log P: 2.4159594
• 摩尔折射率: 100.7101 cm^3
• 极化性: 39.390358 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: 3.3
• LOG S: -4.11
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5