N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 729594
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: S(=O)(=O)(N1C(CCNC(=O)CCc2c(n(nc2C)C)C)CCCC1)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H30N4O3S/c1-13-16(14(2)20(3)19-13)8-9-17(22)18-11-10-15-7-5-6-12-21(15)25(4,23)24/h15H,5-12H2,1-4H3,(H,18,22)
• InChIKey: BZYVDFVSRPLDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[1-(methylsulfonyl)-2-piperidinyl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.499158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.060761813
• LogD (pH = 7.4): -0.05827344
• Log P: -0.058241617
• 摩尔折射率: 109.899 cm^3
• 极化性: 38.513813 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6