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

• ChemBase编号: 483441
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CCC(=O)OC)CCC2)CC1
• Canonical SMILES: COC(=O)CCN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-17-6-3-4-8-19(17)23-14-12-22(13-15-23)18-7-5-10-21(16-18)11-9-20(24)25-2/h3-4,6,8,18H,5,7,9-16H2,1-2H3
• InChIKey: KQAKTNBUEWCFDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62925285
• LogD (pH = 7.4): 1.0787998
• Log P: 2.7869298
• 摩尔折射率: 102.3613 cm^3
• 极化性: 39.536224 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.59
• LOG S: -2.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6