2-(3-chloro-5-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 504362
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C(=O)Cc2cc(cc(c2)Cl)F)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Fc1cc(cc(c1)Cl)CC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H26ClFN2O2/c1-14(22-6-8-25-9-7-22)16-2-4-23(5-3-16)19(24)12-15-10-17(20)13-18(21)11-15/h10-11,13-14,16H,2-9,12H2,1H3
• InChIKey: LAQYBJUMWHYMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-5-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{1-[(3-chloro-5-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: 37.7974 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: 2.21
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4