(3R,4R)-4-cyclobutyl-3-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 365949
• 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)Cc1nc(ccc1)C)C)(C1CCC1)O
• Canonical SMILES: Cc1cccc(n1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H26N2O/c1-13-11-19(12-16-8-3-5-14(2)18-16)10-9-17(13,20)15-6-4-7-15/h3,5,8,13,15,20H,4,6-7,9-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: MYEWLLMKEPYSMG-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46630502
• LogD (pH = 7.4): 1.2741779
• Log P: 1.85611
• 摩尔折射率: 81.0864 cm^3
• 极化性: 32.146126 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -0.47
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3