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

• ChemBase编号: 600897
• 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)C1CN(Cc2occc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C20H24N6O2/c27-20(16-3-1-11-26(13-16)14-17-4-2-12-28-17)22-10-7-18-23-19(25-24-18)15-5-8-21-9-6-15/h2,4-6,8-9,12,16H,1,3,7,10-11,13-14H2,(H,22,27)(H,23,24,25)
• InChIKey: YBVARSVTQVFQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.231209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5004338
• LogD (pH = 7.4): 0.23660602
• Log P: 0.7470016
• 摩尔折射率: 116.6931 cm^3
• 极化性: 40.67456 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: 1.2
• LOG S: -3.0
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7