N-(3,4-difluorophenyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 526296
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O/c1-12(2)24-9-7-21-17(24)13-4-3-8-23(11-13)18(25)22-14-5-6-15(19)16(20)10-14/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H,22,25)
• InChIKey: HINGOXWFQDAIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-3-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.154565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3823574
• LogD (pH = 7.4): 3.0100198
• Log P: 3.03743
• 摩尔折射率: 92.9257 cm^3
• 极化性: 34.226017 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3