(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 448836
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CC(CCn1c(CN2CC[C@H]([C@@H](C2)O)N2CCC(CC2)O)nc2c1cccc2)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)7-14-27-20-6-4-3-5-19(20)24-23(27)16-25-11-10-21(22(29)15-25)26-12-8-18(28)9-13-26/h3-6,17-18,21-22,28-29H,7-16H2,1-2H3/t21-,22-/m1/s1
• InChIKey: WJPNROHMLYCVDC-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8329592
• LogD (pH = 7.4): -0.11928675
• Log P: 1.7632325
• 摩尔折射率: 116.4296 cm^3
• 极化性: 46.877586 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.8
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5