N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 559088
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1ccccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-17-19(2)30(28-18)23-9-6-22(7-10-23)27-25(32)20-12-15-29(16-13-20)24(31)11-8-21-5-3-4-14-26-21/h3-7,9-10,14,17,20H,8,11-13,15-16H2,1-2H3,(H,27,32)
• InChIKey: SUSKBVGXQKVYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(2-pyridinyl)propanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2289045
• LogD (pH = 7.4): 2.2757466
• Log P: 2.2763784
• 摩尔折射率: 125.7636 cm^3
• 极化性: 47.87266 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -6.52
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6