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

• ChemBase编号: 690029
• 分子式: C23H28ClN3O
• 平均质量: 397.94092
• 单一同位素质量: 397.19209021
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H28ClN3O/c1-18-6-2-3-10-22(18)26-14-12-25(13-15-26)21-9-5-11-27(17-21)23(28)19-7-4-8-20(24)16-19/h2-4,6-8,10,16,21H,5,9,11-15,17H2,1H3
• InChIKey: XFXAKOVAWUSHIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.57598
• LogD (pH = 7.4): 4.2310586
• Log P: 4.611153
• 摩尔折射率: 116.5547 cm^3
• 极化性: 44.166046 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3