1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 456920
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-14-13-19(11-10-18(14,21)16-8-5-9-16)17(20)12-15-6-3-2-4-7-15/h2-4,6-7,14,16,21H,5,8-13H2,1H3/t14-,18+/m1/s1
• InChIKey: SXKWHIVDGPGGHM-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-phenylethanone
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(phenylacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1977015
• LogD (pH = 7.4): 2.1977015
• Log P: 2.1977015
• 摩尔折射率: 83.5545 cm^3
• 极化性: 32.796116 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.76
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3