N-[3-(furan-2-yl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 570714
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc(c3occc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c1-13-20-18(23-22-13)15-6-3-9-24(12-15)19(25)21-16-7-2-5-14(11-16)17-8-4-10-26-17/h2,4-5,7-8,10-11,15H,3,6,9,12H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: QUXCLHFRWFNNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.07583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9646862
• LogD (pH = 7.4): 2.9560926
• Log P: 2.9649024
• 摩尔折射率: 100.487 cm^3
• 极化性: 38.07561 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3