3-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 371580
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C20H29FN2O3/c1-15-13-17(21)4-5-18(15)20(25)23-7-6-19(16(14-23)3-2-10-24)22-8-11-26-12-9-22/h4-5,13,16,19,24H,2-3,6-12,14H2,1H3/t16-,19+/m1/s1
• InChIKey: KOVGQFRTAMNAAS-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-fluoro-2-methylbenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4913765
• LogD (pH = 7.4): 1.2071127
• Log P: 1.6674495
• 摩尔折射率: 100.2601 cm^3
• 极化性: 38.08969 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5