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

• ChemBase编号: 733670
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C22H34N2O4/c1-17-5-3-7-21(18(17)2)28-16-22(26)24-9-8-20(19(15-24)6-4-12-25)23-10-13-27-14-11-23/h3,5,7,19-20,25H,4,6,8-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: KPZCIQODMTUBEG-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.37135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46561214
• LogD (pH = 7.4): 1.2352492
• Log P: 1.700898
• 摩尔折射率: 110.3765 cm^3
• 极化性: 42.909805 Å^3
• 极化表面积: 62.24 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: 1.49
• LOG S: -3.32
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7