(3R,4R)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 490329
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: [C@]1([C@@H](CN(CC1)CCOCc1ccccc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CCOCc2ccccc2)CC[C@@]1(O)C1CCC1
• InChI: InChI=1S/C19H29NO2/c1-16-14-20(11-10-19(16,21)18-8-5-9-18)12-13-22-15-17-6-3-2-4-7-17/h2-4,6-7,16,18,21H,5,8-15H2,1H3/t16-,19+/m1/s1
• InChIKey: YBGPXZDVSLBQFP-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3432476
• LogD (pH = 7.4): 1.2868094
• Log P: 2.8139648
• 摩尔折射率: 90.2175 cm^3
• 极化性: 35.65625 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.93
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6