1-[2-(3-methylphenyl)benzoyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 821198
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1ccccc1c1cccc(c1)C
• InChI: InChI=1S/C24H31N3O/c1-19-6-5-7-20(18-19)22-8-3-4-9-23(22)24(28)27-16-14-26(15-17-27)21-10-12-25(2)13-11-21/h3-9,18,21H,10-17H2,1-2H3
• InChIKey: SPPFIFKYXRSKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methylphenyl)benzoyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[2-(3-methylphenyl)benzoyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(3'-methylbiphenyl-2-yl)carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6417608
• LogD (pH = 7.4): 1.5669911
• Log P: 3.3058107
• 摩尔折射率: 116.6084 cm^3
• 极化性: 45.962025 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3