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

• ChemBase编号: 404716
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H31N3O4/c1-14-12-15(2)21-19(25)18(14)20(26)23-6-5-17(16(13-23)4-3-9-24)22-7-10-27-11-8-22/h12,16-17,24H,3-11,13H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: NKTXSNLMGSZICY-SJORKVTESA-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]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.03417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7653959
• LogD (pH = 7.4): -1.0560299
• Log P: -0.5699636
• 摩尔折射率: 105.909 cm^3
• 极化性: 40.174908 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.8
• LOG S: -2.58
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 5