N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(oxolan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

• ChemBase编号: 595831
• 分子式: C17H29N5O4
• 平均质量: 367.44326
• 单一同位素质量: 367.22195443
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1n[nH]c(=O)[nH]1)CC1CCCO1
• InChI: InChI=1S/C17H29N5O4/c1-25-10-8-21-6-4-13(5-7-21)11-22(12-14-3-2-9-26-14)16(23)15-18-17(24)20-19-15/h13-14H,2-12H2,1H3,(H2,18,19,20,24)
• InChIKey: XXCNELMXVJKLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(oxolan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydro-1,2,4-triazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(tetrahydrofuran-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.524718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0827422
• LogD (pH = 7.4): -1.5662956
• Log P: -1.3218911
• 摩尔折射率: 96.1434 cm^3
• 极化性: 37.13668 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.89
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8