5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 331295
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cn(c(=O)cc1)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H26N2O4/c1-13-11-20(17(22)14-3-4-16(21)19(2)12-14)8-7-18(13,23)15-5-9-24-10-6-15/h3-4,12-13,15,23H,5-11H2,1-2H3/t13-,18+/m1/s1
• InChIKey: AQRPQOZYGVVEJJ-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5410619
• LogD (pH = 7.4): -0.54106003
• Log P: -0.5410599
• 摩尔折射率: 91.8806 cm^3
• 极化性: 34.974834 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.41
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2