N,N-dimethyl-4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 599173
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(n[nH]c1C1CCN(C(=O)N(C)C)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C1COCC1)N(C)C
• InChI: InChI=1S/C14H23N5O2/c1-18(2)14(20)19-6-3-10(4-7-19)12-15-13(17-16-12)11-5-8-21-9-11/h10-11H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: CXOSXBFRRODXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9097357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32376662
• LogD (pH = 7.4): 0.2122163
• Log P: 0.32546908
• 摩尔折射率: 80.4479 cm^3
• 极化性: 29.909252 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.44
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 2