1-[(3-chlorophenyl)methyl]-3-(2,5-difluorobenzoyl)piperidine

• ChemBase编号: 374562
• 分子式: C19H18ClF2NO
• 平均质量: 349.8021264
• 单一同位素质量: 349.10449832
• SMILES: c1(C(=O)C2CN(Cc3cc(Cl)ccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1cccc(c1)Cl)F
• InChI: InChI=1S/C19H18ClF2NO/c20-15-5-1-3-13(9-15)11-23-8-2-4-14(12-23)19(24)17-10-16(21)6-7-18(17)22/h1,3,5-7,9-10,14H,2,4,8,11-12H2
• InChIKey: VDAPBQZURYOZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-3-(2,5-difluorobenzoyl)piperidine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-3-(2,5-difluorobenzoyl)piperidine
• 别名: [1-(3-chlorobenzyl)-3-piperidinyl](2,5-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.429783
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3380334
• LogD (pH = 7.4): 4.658763
• Log P: 4.7873483
• 摩尔折射率: 91.8833 cm^3
• 极化性: 34.872192 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.31
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4