N-(furan-2-ylmethyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 850959
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)NCc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C19H21N5O3/c25-18(20-12-16-9-5-11-27-16)23-10-4-6-14(13-23)17-21-22-19(26)24(17)15-7-2-1-3-8-15/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,20,25)(H,22,26)
• InChIKey: HTBQWQVOWBLMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2-furylmethyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.253633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8659831
• LogD (pH = 7.4): 1.8604699
• Log P: 1.866054
• 摩尔折射率: 98.2603 cm^3
• 极化性: 37.34724 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 4