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

• ChemBase编号: 330705
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)NCc1ccco1
• InChI: InChI=1S/C20H23N5O2/c26-20(23-13-18-4-2-12-27-18)25-10-1-3-17(15-25)19-22-9-11-24(19)14-16-5-7-21-8-6-16/h2,4-9,11-12,17H,1,3,10,13-15H2,(H,23,26)
• InChIKey: FYOZNXYMTSXAKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33694512
• LogD (pH = 7.4): 1.2209152
• Log P: 1.2525952
• 摩尔折射率: 101.2263 cm^3
• 极化性: 38.571476 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.32
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5