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

• ChemBase编号: 350872
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O/c20-16-6-5-15(10-17(16)21)23-19(26)25-8-1-2-14(12-25)18-22-7-9-24(18)11-13-3-4-13/h5-7,9-10,13-14H,1-4,8,11-12H2,(H,23,26)
• InChIKey: WDTCCKKLQSXEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-difluorophenyl)-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): 2.377994
• LogD (pH = 7.4): 3.015841
• Log P: 3.0446243
• 摩尔折射率: 95.7003 cm^3
• 极化性: 35.342484 Å^3
• 极化表面积: 50.16 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: 2.45
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4