[1-(3-fluoro-2-methoxybenzoyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 863443
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: c1(C(=O)N2CCC(CC2)(CO)CCOc2ccccc2)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C22H26FNO4/c1-27-20-18(8-5-9-19(20)23)21(26)24-13-10-22(16-25,11-14-24)12-15-28-17-6-3-2-4-7-17/h2-9,25H,10-16H2,1H3
• InChIKey: QJWBFLKZSBFHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-fluoro-2-methoxybenzoyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-fluoro-2-methoxybenzoyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-(3-fluoro-2-methoxybenzoyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7549717
• LogD (pH = 7.4): 2.7549717
• Log P: 2.7549717
• 摩尔折射率: 105.3394 cm^3
• 极化性: 40.25535 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.39
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7