4-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-2-(2,6-dimethoxyphenyl)pyridine

• ChemBase编号: 585566
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(c2c(OC)cccc2OC)cc(C2CN(CC3CCCC3)CC2)ccn1
• Canonical SMILES: COc1cccc(c1c1nccc(c1)C1CCN(C1)CC1CCCC1)OC
• InChI: InChI=1S/C23H30N2O2/c1-26-21-8-5-9-22(27-2)23(21)20-14-18(10-12-24-20)19-11-13-25(16-19)15-17-6-3-4-7-17/h5,8-10,12,14,17,19H,3-4,6-7,11,13,15-16H2,1-2H3
• InChIKey: RETQEINSBYXJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-2-(2,6-dimethoxyphenyl)pyridine
• IUPAC传统名: 4-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-2-(2,6-dimethoxyphenyl)pyridine
• 别名: 4-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-2-(2,6-dimethoxyphenyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7852024
• LogD (pH = 7.4): 1.4906939
• Log P: 4.264519
• 摩尔折射率: 108.7734 cm^3
• 极化性: 43.873882 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.16
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6