1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 765541
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C20H30N2O3/c1-4-17-18(9-8-15(3)21-17)25-13-19(23)22-11-10-20(24,14(2)12-22)16-6-5-7-16/h8-9,14,16,24H,4-7,10-13H2,1-3H3/t14-,20+/m1/s1
• InChIKey: FIQWAQVAAXPYDW-VLIAUNLRSA-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-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: (3R*,4R*)-4-cyclobutyl-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.277304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0109187
• LogD (pH = 7.4): 1.6084906
• Log P: 1.6258689
• 摩尔折射率: 96.4477 cm^3
• 极化性: 37.95174 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.21
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5