methyl 3-(4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 472182
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-6-3-4-8-19(16)18-7-5-10-22(15-18)13-17-12-21-23(14-17)11-9-20(24)25-2/h3-4,6,8,12,14,18H,5,7,9-11,13,15H2,1-2H3
• InChIKey: ADKLMQMDXNYNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[3-(2-methylphenyl)-1-piperidinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14527613
• LogD (pH = 7.4): 1.4383259
• Log P: 3.065957
• 摩尔折射率: 110.807 cm^3
• 极化性: 38.390602 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7