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

• ChemBase编号: 659469
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O2/c1-19-6-3-4-8-23(19)26-16-14-25(15-17-26)21-7-5-13-27(18-21)24(28)20-9-11-22(29-2)12-10-20/h3-4,6,8-12,21H,5,7,13-18H2,1-2H3
• InChIKey: WXNZBJSJOXRXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(4-methoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(4-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): 1.7752835
• LogD (pH = 7.4): 3.4451118
• Log P: 3.8494372
• 摩尔折射率: 118.2131 cm^3
• 极化性: 44.82427 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: -4.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3