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

• ChemBase编号: 490997
• 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)c(=O)n(ccc1)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H26N2O4/c1-13-12-20(17(22)15-4-3-8-19(2)16(15)21)9-7-18(13,23)14-5-10-24-11-6-14/h3-4,8,13-14,23H,5-7,9-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: LFYFSHDGXALDJU-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[(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): -0.38887158
• LogD (pH = 7.4): -0.38887078
• Log P: -0.38887072
• 摩尔折射率: 91.9557 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