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

• ChemBase编号: 324786
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-18(15-5-3-8-20-13-15)22-10-11-23-19(26)16-6-4-12-24(14-16)17-7-1-2-9-21-17/h1-3,5,7-9,13,16H,4,6,10-12,14H2,(H,22,25)(H,23,26)
• InChIKey: MGTDJHFRIIDAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12263202
• LogD (pH = 7.4): 0.7184427
• Log P: 0.7621911
• 摩尔折射率: 99.4972 cm^3
• 极化性: 37.325703 Å^3
• 极化表面积: 87.22 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: 0.19
• LOG S: -3.25
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6