{4-[(1-{[4-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 525892
• 分子式: C24H31NO2
• 平均质量: 365.50844
• 单一同位素质量: 365.23547924
• SMILES: N1(CC(Cc2ccc(cc2)CO)CC1)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C24H31NO2/c26-18-21-7-5-19(6-8-21)15-22-13-14-25(17-22)16-20-9-11-24(12-10-20)27-23-3-1-2-4-23/h5-12,22-23,26H,1-4,13-18H2
• InChIKey: LPKMORHDWCEOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{[4-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{[4-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [4-({1-[4-(cyclopentyloxy)benzyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3336812
• LogD (pH = 7.4): 2.6880693
• Log P: 4.693466
• 摩尔折射率: 111.0016 cm^3
• 极化性: 43.332653 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.66
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7