3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 664909
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCC2)O)C)c(=O)n(ccc1)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H24N2O3/c1-12-11-19(10-8-17(12,22)13-5-3-6-13)16(21)14-7-4-9-18(2)15(14)20/h4,7,9,12-13,22H,3,5-6,8,10-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: ZFKNLFVIGYYVJS-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

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): 0.4144875
• LogD (pH = 7.4): 0.41448832
• Log P: 0.41448838
• 摩尔折射率: 85.2052 cm^3
• 极化性: 32.42272 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.75
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2