4-{[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 537249
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(C(=O)N2CCC(CN3CCOCC3)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)CN1CCOCC1)F
• InChI: InChI=1S/C18H25FN2O3/c1-23-17-3-2-15(19)12-16(17)18(22)21-6-4-14(5-7-21)13-20-8-10-24-11-9-20/h2-3,12,14H,4-11,13H2,1H3
• InChIKey: MQCYTFYQQLONFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]methyl}morpholine
• 别名: 4-{[1-(5-fluoro-2-methoxybenzoyl)-4-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81474984
• LogD (pH = 7.4): 0.9296233
• Log P: 1.5251753
• 摩尔折射率: 90.953 cm^3
• 极化性: 34.55306 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: 1.25
• LOG S: -2.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4