2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 463315
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(CC(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)sc(nc1C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H31N3O3S/c1-14-18(26-15(2)20-14)12-19(24)22-6-5-17(16(13-22)4-3-9-23)21-7-10-25-11-8-21/h16-17,23H,3-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: KGIUHVQROXRKFL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-{(3R*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

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): -2.1312325
• LogD (pH = 7.4): -0.42851445
• Log P: 0.03715867
• 摩尔折射率: 103.0786 cm^3
• 极化性: 40.02742 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.52
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6