3-[(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 441427
• 分子式: C19H26ClFN2O3
• 平均质量: 384.8727432
• 单一同位素质量: 384.1615986
• SMILES: C(=O)(c1c(ccc(c1)F)Cl)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C19H26ClFN2O3/c20-17-4-3-15(21)12-16(17)19(25)23-6-5-18(14(13-23)2-1-9-24)22-7-10-26-11-8-22/h3-4,12,14,18,24H,1-2,5-11,13H2/t14-,18+/m1/s1
• InChIKey: OLLKGCVTQPYSCJ-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-chloro-5-fluorobenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34698954
• LogD (pH = 7.4): 1.3338379
• Log P: 1.7580729
• 摩尔折射率: 100.0237 cm^3
• 极化性: 38.260483 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5