N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 349049
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCCCC1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H25N7O2/c1-25(15-18-22-23-19(29-18)16-8-4-2-5-9-16)20(28)17-14-27(24-21-17)13-12-26-10-6-3-7-11-26/h2,4-5,8-9,14H,3,6-7,10-13,15H2,1H3
• InChIKey: QQUXBJRAMSJFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5657135
• LogD (pH = 7.4): 0.16884077
• Log P: 1.376933
• 摩尔折射率: 131.9461 cm^3
• 极化性: 41.397816 Å^3
• 极化表面积: 93.18 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: 8
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.15
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7