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

• ChemBase编号: 574581
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H33N3O/c1-19-10-11-23(21(3)17-19)25(29)28-12-6-8-22(18-28)26-13-15-27(16-14-26)24-9-5-4-7-20(24)2/h4-5,7,9-11,17,22H,6,8,12-16,18H2,1-3H3
• InChIKey: JVTVAQPMKDGZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,4-dimethylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(2,4-dimethylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(2,4-dimethylbenzoyl)-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): 2.9299693
• LogD (pH = 7.4): 4.610421
• Log P: 5.0339513
• 摩尔折射率: 121.8323 cm^3
• 极化性: 45.85449 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.44
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3