4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 720382
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C17H27N3O3/c1-4-19-6-5-15(8-16(19)22)17(23)20-10-13(9-18(2)3)7-14(11-20)12-21/h5-6,8,13-14,21H,4,7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: HUJBENKBTPPKBN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1-ethylpyridin-2-one
• 别名: 4-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2124887
• LogD (pH = 7.4): -2.9242606
• Log P: -0.8283762
• 摩尔折射率: 91.7772 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.98
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5