(3R,4R)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methylpiperidin-4-ol

• ChemBase编号: 537327
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCC1)O)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H27NO3/c1-3-23-17-10-5-4-9-16(17)18(21)20-12-11-19(22,14(2)13-20)15-7-6-8-15/h4-5,9-10,14-15,22H,3,6-8,11-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: FDORMVXYABYSHM-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4166727
• LogD (pH = 7.4): 2.4166727
• Log P: 2.4166727
• 摩尔折射率: 90.7149 cm^3
• 极化性: 35.097908 Å^3
• 极化表面积: 49.77 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: 2.76
• LOG S: -3.87
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4