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

• ChemBase编号: 700799
• 分子式: C21H21F2N5O
• 平均质量: 397.4211464
• 单一同位素质量: 397.17141676
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2cc(c(cc2)F)F)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H21F2N5O/c22-18-2-1-17(13-19(18)23)26-21(29)27-10-5-16(6-11-27)20-25-9-12-28(20)14-15-3-7-24-8-4-15/h1-4,7-9,12-13,16H,5-6,10-11,14H2,(H,26,29)
• InChIKey: KEYXUEBFDIWGBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6852618
• LogD (pH = 7.4): 2.5816524
• Log P: 2.6149404
• 摩尔折射率: 106.368 cm^3
• 极化性: 39.223667 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4