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

• ChemBase编号: 573781
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3ncccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H27N5O/c1-17-15-18(2)28(26-17)21-11-9-19(10-12-21)25-23(29)22-8-4-6-14-27(22)16-20-7-3-5-13-24-20/h3,5,7,9-13,15,22H,4,6,8,14,16H2,1-2H3,(H,25,29)
• InChIKey: CEAOBWVQZRDFEK-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-(pyridin-2-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-pyridinylmethyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3490279
• LogD (pH = 7.4): 3.1401079
• Log P: 3.1697996
• 摩尔折射率: 116.2737 cm^3
• 极化性: 44.518444 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5