(3R,4R)-4-(azepan-1-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 357361
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: CCc1nc(c([nH]1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1)C
• InChI: InChI=1S/C18H32N4O/c1-3-18-19-14(2)15(20-18)12-21-11-8-16(17(23)13-21)22-9-6-4-5-7-10-22/h16-17,23H,3-13H2,1-2H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: ANCJCSLRWJMAOF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.02676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4901092
• LogD (pH = 7.4): -1.6837126
• Log P: 1.3025907
• 摩尔折射率: 94.3833 cm^3
• 极化性: 36.824776 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.19
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3