1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 527259
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)CCn2nccc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCn1cccn1
• InChI: InChI=1S/C20H27N3O/c1-17-6-2-3-8-19(17)10-9-18-7-4-13-22(16-18)20(24)11-15-23-14-5-12-21-23/h2-3,5-6,8,12,14,18H,4,7,9-11,13,15-16H2,1H3
• InChIKey: IUJYOMWNTAEDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.508078
• LogD (pH = 7.4): 3.5082114
• Log P: 3.508213
• 摩尔折射率: 108.3128 cm^3
• 极化性: 37.31836 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.68
• LOG S: -4.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6