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

• ChemBase编号: 475323
• 分子式: C19H26ClFN2O3
• 平均质量: 384.8727432
• 单一同位素质量: 384.1615986
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCOCC1)C)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H26ClFN2O3/c1-14(22-8-10-25-11-9-22)15-4-6-23(7-5-15)19(24)13-26-16-2-3-18(21)17(20)12-16/h2-3,12,14-15H,4-11,13H2,1H3
• InChIKey: BUNWOXKBCXGRSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586464
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22633204
• LogD (pH = 7.4): 1.5470777
• Log P: 2.3661954
• 摩尔折射率: 99.005 cm^3
• 极化性: 38.53782 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.7
• LOG S: -4.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5