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

• ChemBase编号: 546941
• 分子式: C25H35N3
• 平均质量: 377.5655
• 单一同位素质量: 377.28309814
• SMILES: N1(c2cc(c3c(C)cccc3)ccc2)CCC(N2CCC(CC2)N(C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C25H35N3/c1-20-7-4-5-10-25(20)21-8-6-9-24(19-21)28-17-13-23(14-18-28)27-15-11-22(12-16-27)26(2)3/h4-10,19,22-23H,11-18H2,1-3H3
• InChIKey: LVRGXEZTSROUAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.45235
• LogD (pH = 7.4): 0.96404505
• Log P: 4.295549
• 摩尔折射率: 121.5662 cm^3
• 极化性: 48.030136 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.43
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4