3-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 608169
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H31N5O2/c1-17-15-20(26(3)24-17)22(29)27-13-6-7-18(16-27)9-10-21(28)25(2)14-11-19-8-4-5-12-23-19/h4-5,8,12,15,18H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: OGLOUJOKPYYASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95630497
• LogD (pH = 7.4): 0.99981296
• Log P: 1.000399
• 摩尔折射率: 124.0317 cm^3
• 极化性: 42.939095 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: 0.32
• LOG S: -4.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7