2-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 389019
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C19H32N4O3/c1-2-18-20-6-8-22(18)15-19(25)23-7-5-17(16(14-23)4-3-11-24)21-9-12-26-13-10-21/h6,8,16-17,24H,2-5,7,9-15H2,1H3/t16-,17+/m1/s1
• InChIKey: YBKBGWCHONBJSR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-{(3R*,4S*)-1-[(2-ethyl-1H-imidazol-1-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): -3.3884237
• LogD (pH = 7.4): -0.8803748
• Log P: -0.23946679
• 摩尔折射率: 100.75 cm^3
• 极化性: 39.136845 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.77
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7