N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 664401
• 分子式: C16H27ClN4O
• 平均质量: 326.86478
• 单一同位素质量: 326.18733918
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H27ClN4O/c1-12-16(17)13(2)21(19-12)11-9-18-15(22)8-7-14-6-4-5-10-20(14)3/h14H,4-11H2,1-3H3,(H,18,22)
• InChIKey: RPNKOWYZONMWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.092128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7029849
• LogD (pH = 7.4): -0.42529702
• Log P: 1.6852505
• 摩尔折射率: 101.5966 cm^3
• 极化性: 34.83396 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6