4-[3-(methoxymethyl)pyrrolidin-1-yl]-1-[3-(4-methylphenyl)phenyl]piperidine

• ChemBase编号: 574935
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: N1(C2CCN(c3cc(c4ccc(cc4)C)ccc3)CC2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C1CCN(CC1)c1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C24H32N2O/c1-19-6-8-21(9-7-19)22-4-3-5-24(16-22)25-14-11-23(12-15-25)26-13-10-20(17-26)18-27-2/h3-9,16,20,23H,10-15,17-18H2,1-2H3
• InChIKey: GHRGNTGXQQNEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-1-[3-(4-methylphenyl)phenyl]piperidine
• IUPAC传统名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-1-[3-(4-methylphenyl)phenyl]piperidine
• 别名: 4-[3-(methoxymethyl)-1-pyrrolidinyl]-1-(4'-methyl-3-biphenylyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8036668
• LogD (pH = 7.4): 1.5936863
• Log P: 4.2875175
• 摩尔折射率: 114.7088 cm^3
• 极化性: 45.299908 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 4.23
• LOG S: -4.47
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5