N-{2-[(1-cyclohexylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 573205
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H30N4O2/c25-19(16-6-4-10-21-14-16)22-11-12-23-20(26)17-7-5-13-24(15-17)18-8-2-1-3-9-18/h4,6,10,14,17-18H,1-3,5,7-9,11-13,15H2,(H,22,25)(H,23,26)
• InChIKey: LEBISPIIEOHGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-cyclohexylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1-cyclohexylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(1-cyclohexylpiperidin-3-yl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 74.33 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.820676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1950285
• LogD (pH = 7.4): -1.570339
• Log P: 1.2935563
• 摩尔折射率: 101.8563 cm^3
• 极化性: 39.32576 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6