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

• ChemBase编号: 348692
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(n(ccn1)C)CCN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)CCc1nccn1C
• InChI: InChI=1S/C16H27N3O/c1-13-12-19(9-6-15-17-8-11-18(15)2)10-7-16(13,20)14-4-3-5-14/h8,11,13-14,20H,3-7,9-10,12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: UXJJKVRSZZLVOW-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3803096
• LogD (pH = 7.4): -0.35452053
• Log P: 1.2763256
• 摩尔折射率: 81.0519 cm^3
• 极化性: 31.611107 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.41
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4