1-(furan-2-ylmethyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 499743
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(n[nH]c1CCNC(=O)C1CCN(Cc2occc2)CC1)c1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c27-20(15-6-10-26(11-7-15)14-17-4-2-12-28-17)22-9-5-18-23-19(25-24-18)16-3-1-8-21-13-16/h1-4,8,12-13,15H,5-7,9-11,14H2,(H,22,27)(H,23,24,25)
• InChIKey: KPGULFOSDRIQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.817456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4225351
• LogD (pH = 7.4): 0.28063944
• Log P: 0.55870295
• 摩尔折射率: 116.8471 cm^3
• 极化性: 40.67642 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7