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

• ChemBase编号: 551518
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-8-3-5-11-22(19)24(28)27-13-7-10-21(18-27)25-14-16-26(17-15-25)23-12-6-4-9-20(23)2/h3-6,8-9,11-12,21H,7,10,13-18H2,1-2H3
• InChIKey: WMMYYXGVXKQWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(2-methylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(2-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): 2.4308665
• LogD (pH = 7.4): 4.1062903
• Log P: 4.5205297
• 摩尔折射率: 116.7911 cm^3
• 极化性: 44.088436 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: 3.52
• LOG S: -4.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3