(3R,4R)-1-[(4-ethynylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 853445
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(C#C)cc2)O)CCC(CC1)O
• Canonical SMILES: C#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H26N2O2/c1-2-15-3-5-16(6-4-15)13-20-10-9-18(19(23)14-20)21-11-7-17(22)8-12-21/h1,3-6,17-19,22-23H,7-14H2/t18-,19-/m1/s1
• InChIKey: BDYPVKGEHJCQQB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-ethynylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-ethynylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(4-ethynylbenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.17787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6484559
• LogD (pH = 7.4): -1.2890981
• Log P: 0.7200489
• 摩尔折射率: 90.0455 cm^3
• 极化性: 35.996162 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.48
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4