4-{1-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 563526
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H26F2N2O3/c1-13(22-7-9-26-10-8-22)14-3-5-23(6-4-14)19(24)18-16(20)11-15(25-2)12-17(18)21/h11-14H,3-10H2,1-2H3
• InChIKey: QZIVYVRYYFHAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(2,6-difluoro-4-methoxybenzoyl)-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): -0.5080751
• LogD (pH = 7.4): 1.2653346
• Log P: 2.0844524
• 摩尔折射率: 95.5882 cm^3
• 极化性: 36.12103 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4