3-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 603843
• 分子式: C19H24ClFN2O3
• 平均质量: 382.8568632
• 单一同位素质量: 382.14594854
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H24ClFN2O3/c20-16-5-4-15(12-17(16)21)19(25)23-7-1-2-14(13-23)3-6-18(24)22-8-10-26-11-9-22/h4-5,12,14H,1-3,6-11,13H2
• InChIKey: ZMKSEWFAFNPKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(4-chloro-3-fluorobenzoyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.224128
• LogD (pH = 7.4): 2.2241285
• Log P: 2.2241285
• 摩尔折射率: 98.1221 cm^3
• 极化性: 37.365456 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4