4-(1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 741920
• 分子式: C19H28ClFN2O2
• 平均质量: 370.8892232
• 单一同位素质量: 370.18233405
• SMILES: c1(c(cc(cc1Cl)CN1CCC(C(N2CCOCC2)C)CC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H28ClFN2O2/c1-14(23-7-9-25-10-8-23)16-3-5-22(6-4-16)13-15-11-17(20)19(24-2)18(21)12-15/h11-12,14,16H,3-10,13H2,1-2H3
• InChIKey: FOMJQIWESKEEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-{1-[1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1931524
• LogD (pH = 7.4): 1.9507811
• Log P: 3.1891994
• 摩尔折射率: 99.8475 cm^3
• 极化性: 38.79348 Å^3
• 极化表面积: 24.94 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: 2.34
• LOG S: -2.9
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5