1-(furan-2-ylmethyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)piperidine-4-carboxamide

• ChemBase编号: 584864
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(nnc1CCCNC(=O)C1CCN(Cc3occc3)CC1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H25N5O2/c26-20(16-8-12-24(13-9-16)15-17-5-4-14-27-17)21-10-3-7-19-23-22-18-6-1-2-11-25(18)19/h1-2,4-6,11,14,16H,3,7-10,12-13,15H2,(H,21,26)
• InChIKey: BVRLNIJYJOCCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.231307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.117703
• LogD (pH = 7.4): -0.34662762
• Log P: 0.61389875
• 摩尔折射率: 105.581 cm^3
• 极化性: 39.29122 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7