(1-{1-[4-(4-methylphenyl)phenyl]piperidin-4-yl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 384927
• 分子式: C23H31N3
• 平均质量: 349.51234
• 单一同位素质量: 349.25179801
• SMILES: N1(C2CCN(c3ccc(c4ccc(cc4)C)cc3)CC2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C1CCN(CC1)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C23H31N3/c1-18-2-4-20(5-3-18)21-6-8-22(9-7-21)25-14-11-23(12-15-25)26-13-10-19(16-24)17-26/h2-9,19,23H,10-17,24H2,1H3
• InChIKey: JHFHGTCVKBWSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[4-(4-methylphenyl)phenyl]piperidin-4-yl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{1-[4-(4-methylphenyl)phenyl]piperidin-4-yl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[1-(4'-methyl-4-biphenylyl)-4-piperidinyl]-3-pyrrolidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7187164
• LogD (pH = 7.4): -0.822045
• Log P: 3.5375092
• 摩尔折射率: 111.6151 cm^3
• 极化性: 44.331444 Å^3
• 极化表面积: 32.5 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: 1
• Log P: 3.93
• LOG S: -4.09
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 4