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

• ChemBase编号: 498597
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C18H24FNO2/c1-12-10-15(19)6-7-16(12)17(21)20-9-8-18(22,13(2)11-20)14-4-3-5-14/h6-7,10,13-14,22H,3-5,8-9,11H2,1-2H3/t13-,18+/m1/s1
• InChIKey: ZLBSXVIOBFIVDJ-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8736591
• LogD (pH = 7.4): 2.8736594
• Log P: 2.8736594
• 摩尔折射率: 84.7607 cm^3
• 极化性: 32.172066 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2