1-[3-(2-methylphenyl)phenyl]-N-(piperidin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 570314
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(c2cc(c3c(C)cccc3)ccc2)CCC(NCC2CCNCC2)CC1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)N1CCC(CC1)NCC1CCNCC1
• InChI: InChI=1S/C24H33N3/c1-19-5-2-3-8-24(19)21-6-4-7-23(17-21)27-15-11-22(12-16-27)26-18-20-9-13-25-14-10-20/h2-8,17,20,22,25-26H,9-16,18H2,1H3
• InChIKey: MNRBGVLZBAXSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)phenyl]-N-(piperidin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylphenyl)phenyl]-N-(piperidin-4-ylmethyl)piperidin-4-amine
• 别名: 1-(2'-methyl-3-biphenylyl)-N-(4-piperidinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4997034
• LogD (pH = 7.4): -1.7550575
• Log P: 3.9900537
• 摩尔折射率: 115.7948 cm^3
• 极化性: 46.18314 Å^3
• 极化表面积: 27.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.24
• 极化表面积: 27.3 Å^2
• 可自由旋转的化学键: 5