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

• ChemBase编号: 317094
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(c(nc1)C)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H30N4O/c1-14-18-11-15(19(14)2)12-20-10-7-16(17(22)13-20)21-8-5-3-4-6-9-21/h11,16-17,22H,3-10,12-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MRJYKDBZZJJGRQ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8597963
• LogD (pH = 7.4): -2.2791977
• Log P: 0.69436073
• 摩尔折射率: 90.0616 cm^3
• 极化性: 34.9776 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 1.44
• LOG S: -1.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3