[3-({1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 843362
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O/c27-18-21-5-3-4-19(15-21)14-20-7-13-26(16-20)23-8-11-25(12-9-23)17-22-6-1-2-10-24-22/h1-6,10,15,20,23,27H,7-9,11-14,16-18H2
• InChIKey: XTJGBLPFFYWPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5996144
• LogD (pH = 7.4): -0.5657483
• Log P: 2.3870413
• 摩尔折射率: 110.8972 cm^3
• 极化性: 43.284763 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.14
• LOG S: -1.39
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6