(3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 594942
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C18H32N4O2/c1-2-3-4-18-19-11-14(20-18)12-21-8-7-16(17(24)13-21)22-9-5-15(23)6-10-22/h11,15-17,23-24H,2-10,12-13H2,1H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: NBLKXHHHGXMXMZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234167
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.009008
• LogD (pH = 7.4): -1.6434996
• Log P: 0.2449534
• 摩尔折射率: 95.5754 cm^3
• 极化性: 37.52079 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.63
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4