N-{2-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 391505
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H26N4O3/c24-17-8-7-15(13-23(17)16-5-1-2-6-16)19(26)22-11-10-21-18(25)14-4-3-9-20-12-14/h3-4,9,12,15-16H,1-2,5-8,10-11,13H2,(H,21,25)(H,22,26)
• InChIKey: MLRWKPAHWZTPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(1-cyclopentyl-6-oxopiperidin-3-yl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.814809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.108014174
• LogD (pH = 7.4): -0.102977306
• Log P: -0.10291247
• 摩尔折射率: 96.8808 cm^3
• 极化性: 37.20225 Å^3
• 极化表面积: 91.4 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: 0.15
• LOG S: -3.25
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6