1-[1-(3-methoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 679211
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O2/c1-19-7-3-4-11-23(19)26-15-13-25(14-16-26)21-9-6-12-27(18-21)24(28)20-8-5-10-22(17-20)29-2/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3
• InChIKey: FLBFEEVAXJCWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(3-methoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(3-methoxybenzoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7964293
• LogD (pH = 7.4): 3.4583783
• Log P: 3.8494372
• 摩尔折射率: 118.2131 cm^3
• 极化性: 44.824898 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3