1,2-dimethyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}piperazine

• ChemBase编号: 755324
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(CC(N(CC1)C)C)C1CCN(c2cc(c3c(C)cccc3)ccc2)CC1
• Canonical SMILES: CN1CCN(CC1C)C1CCN(CC1)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H33N3/c1-19-7-4-5-10-24(19)21-8-6-9-23(17-21)26-13-11-22(12-14-26)27-16-15-25(3)20(2)18-27/h4-10,17,20,22H,11-16,18H2,1-3H3
• InChIKey: ULULUYDYVLTJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}piperazine
• IUPAC传统名: 1,2-dimethyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}piperazine
• 别名: 1,2-dimethyl-4-[1-(2'-methylbiphenyl-3-yl)piperidin-4-yl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2074554
• LogD (pH = 7.4): 2.7102518
• Log P: 4.5324373
• 摩尔折射率: 116.584 cm^3
• 极化性: 46.18314 Å^3
• 极化表面积: 9.72 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: 3.76
• LOG S: -4.05
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3