1-(2,3-dimethylphenyl)-4-[4-(piperidin-3-yl)benzoyl]piperazine

• ChemBase编号: 680415
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(N1CCN(c2c(c(ccc2)C)C)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C24H31N3O/c1-18-5-3-7-23(19(18)2)26-13-15-27(16-14-26)24(28)21-10-8-20(9-11-21)22-6-4-12-25-17-22/h3,5,7-11,22,25H,4,6,12-17H2,1-2H3
• InChIKey: RGCCDJGPNUFRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-[4-(piperidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-[4-(piperidin-3-yl)benzoyl]piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-(4-piperidin-3-ylbenzoyl)piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 35.58 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99271226
• LogD (pH = 7.4): 1.7131742
• Log P: 4.2193394
• 摩尔折射率: 116.9048 cm^3
• 极化性: 44.005424 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3