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

• ChemBase编号: 753263
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-9-11-21(12-10-19)24(28)27-13-5-7-22(18-27)25-14-16-26(17-15-25)23-8-4-3-6-20(23)2/h3-4,6,8-12,22H,5,7,13-18H2,1-2H3
• InChIKey: QGECGPWAEYLIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(4-methylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(4-methylbenzoyl)-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): 2.4265742
• LogD (pH = 7.4): 4.1035194
• Log P: 4.5205297
• 摩尔折射率: 116.7911 cm^3
• 极化性: 44.08746 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: 3.67
• LOG S: -5.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3