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

• ChemBase编号: 498619
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N2O4/c1-13-11-14(3-4-18(13)25-2)19(24)21-10-7-16(17(23)12-21)20-8-5-15(22)6-9-20/h3-4,11,15-17,22-23H,5-10,12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ROMCZHGAAOPKTH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7036643
• LogD (pH = 7.4): -0.9827969
• Log P: 0.2815594
• 摩尔折射率: 96.7067 cm^3
• 极化性: 37.182873 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.57
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 2