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

• ChemBase编号: 560624
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O4/c21-17-4-1-5-18(13-17)27-15-20(25)23-7-6-19(16(14-23)3-2-10-24)22-8-11-26-12-9-22/h1,4-5,13,16,19,24H,2-3,6-12,14-15H2/t16-,19+/m1/s1
• InChIKey: XYQOHWIEOWWFPF-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.37159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.349753
• LogD (pH = 7.4): 0.35110837
• Log P: 0.81675726
• 摩尔折射率: 100.5105 cm^3
• 极化性: 39.082874 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: 0.67
• LOG S: -2.55
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7