{3-[(3-chlorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl}methanol

• ChemBase编号: 396394
• 分子式: C21H23ClFNO3
• 平均质量: 391.8636232
• 单一同位素质量: 391.1350495
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)F)OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClFNO3/c1-27-19-7-6-16(11-18(19)23)20(26)24-9-3-8-21(13-24,14-25)12-15-4-2-5-17(22)10-15/h2,4-7,10-11,25H,3,8-9,12-14H2,1H3
• InChIKey: UVCBZXRFJNMCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7512546
• LogD (pH = 7.4): 3.7512548
• Log P: 3.7512548
• 摩尔折射率: 103.8966 cm^3
• 极化性: 39.614517 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4