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

• ChemBase编号: 536489
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCc2occc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)NCc1ccco1
• InChI: InChI=1S/C20H23N5O2/c26-20(23-14-18-4-2-12-27-18)24-9-5-17(6-10-24)19-22-8-11-25(19)15-16-3-1-7-21-13-16/h1-4,7-8,11-13,17H,5-6,9-10,14-15H2,(H,23,26)
• InChIKey: OWSMBUJFQMHGAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.327692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.267924
• LogD (pH = 7.4): 1.0658547
• Log P: 1.0966878
• 摩尔折射率: 101.3803 cm^3
• 极化性: 38.573166 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: 0.84
• LOG S: -1.28
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5