3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 703081
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H31N3O4/c1-15-5-6-17(19(25)21(15)2)20(26)23-8-7-18(16(14-23)4-3-11-24)22-9-12-27-13-10-22/h5-6,16,18,24H,3-4,7-14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: OTYFRHXPNYEONN-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.785089
• LogD (pH = 7.4): -1.0756352
• Log P: -0.5896488
• 摩尔折射率: 106.5237 cm^3
• 极化性: 40.174908 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.37
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5