[4-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 556146
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(ncc(CN2CC(Cc3ccc(cc3)CO)CC2)cn1)C1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H31N3O/c27-17-19-8-6-18(7-9-19)12-20-10-11-26(15-20)16-21-13-24-23(25-14-21)22-4-2-1-3-5-22/h6-9,13-14,20,22,27H,1-5,10-12,15-17H2
• InChIKey: KGGKFPXJSVMOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0236789
• LogD (pH = 7.4): 2.7847493
• Log P: 4.0351477
• 摩尔折射率: 110.6161 cm^3
• 极化性: 42.61436 Å^3
• 极化表面积: 49.25 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: 2.83
• LOG S: -3.27
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6