3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 747794
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)CCc1ccccn1
• InChI: InChI=1S/C21H31N5O3S/c1-16-21(17(2)24-23-16)30(28,29)26-13-6-7-18(15-26)9-10-20(27)25(3)14-11-19-8-4-5-12-22-19/h4-5,8,12,18H,6-7,9-11,13-15H2,1-3H3,(H,23,24)
• InChIKey: OKPPLSWDWYBXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.985202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86750335
• LogD (pH = 7.4): 0.9109611
• Log P: 0.91167355
• 摩尔折射率: 117.1674 cm^3
• 极化性: 45.409695 Å^3
• 极化表面积: 99.26 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.86
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7