5-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 328553
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H22N2O3/c1-19(24)9-10-21(18(23)15-7-8-17(22)20-12-15)13-16(19)11-14-5-3-2-4-6-14/h2-8,12,16,24H,9-11,13H2,1H3,(H,20,22)/t16-,19+/m0/s1
• InChIKey: YWFPIEBMCRESIM-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7486532
• LogD (pH = 7.4): 0.7484077
• Log P: 0.74865776
• 摩尔折射率: 93.135 cm^3
• 极化性: 35.36554 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.69
• LOG S: -2.17
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3