(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-ol

• ChemBase编号: 772284
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C20H28N2O4/c1-2-12-26-17-5-3-4-15(13-17)20(25)22-11-8-18(19(24)14-22)21-9-6-16(23)7-10-21/h2-5,13,16,18-19,23-24H,1,6-12,14H2/t18-,19-/m1/s1
• InChIKey: BRFTTZCZIUULSY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[3-(allyloxy)benzoyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4684691
• LogD (pH = 7.4): -0.741697
• Log P: 0.49938783
• 摩尔折射率: 100.8282 cm^3
• 极化性: 38.85108 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.73
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5