N-methyl-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 650628
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)c1c[nH]nc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H27N5O2/c1-24(12-9-18-6-2-3-10-21-18)19(26)8-7-16-5-4-11-25(15-16)20(27)17-13-22-23-14-17/h2-3,6,10,13-14,16H,4-5,7-9,11-12,15H2,1H3,(H,22,23)
• InChIKey: AEFBATDHGQQZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.972834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78134453
• LogD (pH = 7.4): 0.82361573
• Log P: 0.8253516
• 摩尔折射率: 104.3467 cm^3
• 极化性: 39.419796 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7