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

• ChemBase编号: 687192
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: [C@]1([C@@H](CN(CC1)CCc1ncccc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)CCc1ccccn1
• InChI: InChI=1S/C17H26N2O/c1-14-13-19(11-8-16-7-2-3-10-18-16)12-9-17(14,20)15-5-4-6-15/h2-3,7,10,14-15,20H,4-6,8-9,11-13H2,1H3/t14-,17+/m1/s1
• InChIKey: XQCOSGQRUNYMIE-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1949869
• LogD (pH = 7.4): 0.44451365
• Log P: 1.9617525
• 摩尔折射率: 81.1943 cm^3
• 极化性: 32.148464 Å^3
• 极化表面积: 36.36 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: 1.9
• LOG S: -0.52
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4