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

• ChemBase编号: 859430
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-7-5-9-21(17-19)24(28)27-12-6-10-22(18-27)25-13-15-26(16-14-25)23-11-4-3-8-20(23)2/h3-5,7-9,11,17,22H,6,10,12-16,18H2,1-2H3
• InChIKey: RUFIPVZJGJUEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(3-methylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(3-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): 2.425778
• LogD (pH = 7.4): 4.1030035
• Log P: 4.5205297
• 摩尔折射率: 116.7911 cm^3
• 极化性: 44.08752 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