4-[(3-{2-[1-(3-fluorobenzoyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 549830
• 分子式: C26H33FN2O4
• 平均质量: 456.5496232
• 单一同位素质量: 456.24243577
• SMILES: C(=O)(N1C(CCOc2c(ccc(c2)CN2CCOCC2)OC)CCCC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1cccc(c1)F)CN1CCOCC1
• InChI: InChI=1S/C26H33FN2O4/c1-31-24-9-8-20(19-28-12-15-32-16-13-28)17-25(24)33-14-10-23-7-2-3-11-29(23)26(30)21-5-4-6-22(27)18-21/h4-6,8-9,17-18,23H,2-3,7,10-16,19H2,1H3
• InChIKey: HVKNKSDMZWARSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{2-[1-(3-fluorobenzoyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{2-[1-(3-fluorobenzoyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]morpholine
• 别名: 4-(3-{2-[1-(3-fluorobenzoyl)-2-piperidinyl]ethoxy}-4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7958748
• LogD (pH = 7.4): 3.5653532
• Log P: 3.5933077
• 摩尔折射率: 126.4564 cm^3
• 极化性: 48.473976 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.54
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7