2-(3-chloro-4-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 667383
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)Cl)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCOCC1)C)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H26ClFN2O2/c1-14(22-8-10-25-11-9-22)16-4-6-23(7-5-16)19(24)13-15-2-3-18(21)17(20)12-15/h2-3,12,14,16H,4-11,13H2,1H3
• InChIKey: FBCBVPIEGPMRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{1-[(3-chloro-4-fluorophenyl)acetyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.091104165
• LogD (pH = 7.4): 1.8645139
• Log P: 2.6836317
• 摩尔折射率: 97.7648 cm^3
• 极化性: 37.82033 Å^3
• 极化表面积: 32.78 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: 2.76
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4