3-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 627326
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nccc1CCC(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C21H29N5O2/c1-25-19(8-12-24-25)5-7-21(28)26-13-9-17(10-14-26)4-6-20(27)23-16-18-3-2-11-22-15-18/h2-3,8,11-12,15,17H,4-7,9-10,13-14,16H2,1H3,(H,23,27)
• InChIKey: HQNJVWQTLPKJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(2-methylpyrazol-3-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4450823
• LogD (pH = 7.4): 0.5167257
• Log P: 0.51774096
• 摩尔折射率: 119.2497 cm^3
• 极化性: 41.38289 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8