(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(2-methylbenzoyl)piperidin-3-ol

• ChemBase编号: 742814
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2c(C)cccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1C
• InChI: InChI=1S/C18H26N2O3/c1-13-4-2-3-5-15(13)18(23)20-11-8-16(17(22)12-20)19-9-6-14(21)7-10-19/h2-5,14,16-17,21-22H,6-12H2,1H3/t16-,17-/m1/s1
• InChIKey: WGWIWOISGYZIEQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(2-methylbenzoyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(2-methylbenzoyl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(2-methylbenzoyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5416615
• LogD (pH = 7.4): -0.81927776
• Log P: 0.43923068
• 摩尔折射率: 90.2435 cm^3
• 极化性: 34.653072 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.002
• LOG S: -2.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2