1-[4-(3-methylphenyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 619007
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(c2ccc(c3cc(ccc3)C)cc2)CCC(NCC2CN(CC2)C)CC1
• Canonical SMILES: CN1CCC(C1)CNC1CCN(CC1)c1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H33N3/c1-19-4-3-5-22(16-19)21-6-8-24(9-7-21)27-14-11-23(12-15-27)25-17-20-10-13-26(2)18-20/h3-9,16,20,23,25H,10-15,17-18H2,1-2H3
• InChIKey: REBGWLAVRHMUHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7170229
• LogD (pH = 7.4): 0.31907737
• Log P: 3.9700894
• 摩尔折射率: 116.3897 cm^3
• 极化性: 46.179455 Å^3
• 极化表面积: 18.51 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: 1
• Log P: 4.16
• LOG S: -4.4
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5