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

• ChemBase编号: 682159
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c(=O)n(ccc1)C
• Canonical SMILES: O=C(c1cccn(c1=O)C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H24N2O3/c1-20(25)10-12-22(14-16(20)13-15-7-4-3-5-8-15)19(24)17-9-6-11-21(2)18(17)23/h3-9,11,16,25H,10,12-14H2,1-2H3/t16-,20+/m0/s1
• InChIKey: IVPQVQBLCLLSCO-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1245222
• LogD (pH = 7.4): 1.124523
• Log P: 1.124523
• 摩尔折射率: 98.1068 cm^3
• 极化性: 37.20585 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.57
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3