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

• ChemBase编号: 645422
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H28N4O2/c24-18(15-5-3-9-20-13-15)21-10-11-22-19(25)16-6-4-12-23(14-16)17-7-1-2-8-17/h3,5,9,13,16-17H,1-2,4,6-8,10-12,14H2,(H,21,24)(H,22,25)
• InChIKey: AIFGERMAAWWXJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8195305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6293948
• LogD (pH = 7.4): -1.8529202
• Log P: 0.8489877
• 摩尔折射率: 97.2553 cm^3
• 极化性: 37.486362 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.72
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6