3-[2-(3,4-difluorophenyl)ethyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 643577
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H21F2N3O/c1-12-17(22-11-21-12)18(24)23-8-2-3-14(10-23)5-4-13-6-7-15(19)16(20)9-13/h6-7,9,11,14H,2-5,8,10H2,1H3,(H,21,22)
• InChIKey: FMIYPUMAZLADFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.923631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.596421
• LogD (pH = 7.4): 2.7257125
• Log P: 2.7278237
• 摩尔折射率: 88.697 cm^3
• 极化性: 32.813587 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.94
• LOG S: -4.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4