(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-ol

• ChemBase编号: 358143
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)c2c(sc1)CCCC2
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C19H28N2O3S/c22-13-5-8-20(9-6-13)16-7-10-21(11-17(16)23)19(24)15-12-25-18-4-2-1-3-14(15)18/h12-13,16-17,22-23H,1-11H2/t16-,17-/m1/s1
• InChIKey: FXYLPBINYAJCDM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6594652
• LogD (pH = 7.4): 0.0727876
• Log P: 1.2909448
• 摩尔折射率: 99.7284 cm^3
• 极化性: 38.055447 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: 0.72
• LOG S: -3.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2