N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 476825
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)C2CN(C(=O)CC2)CCc2ncccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C26H31N5O2/c1-19-15-20(2)31(28-19)24-9-6-7-21(16-24)17-29(3)26(33)22-10-11-25(32)30(18-22)14-12-23-8-4-5-13-27-23/h4-9,13,15-16,22H,10-12,14,17-18H2,1-3H3
• InChIKey: RZEIGHKETLVLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0289183
• LogD (pH = 7.4): 2.0736043
• Log P: 2.0742054
• 摩尔折射率: 128.8055 cm^3
• 极化性: 49.724808 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.97
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7