4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(oxane-4-carbonyl)piperidine

• ChemBase编号: 392789
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCOCC2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c27-20(16-5-11-28-12-6-16)25-8-3-15(4-9-25)19-23-22-18(26(19)17-1-2-17)13-24-10-7-21-14-24/h7,10,14-17H,1-6,8-9,11-13H2
• InChIKey: ACZVHRMBHVNIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(oxane-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxane-4-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7814544
• LogD (pH = 7.4): -0.31670788
• Log P: -0.25599897
• 摩尔折射率: 106.3169 cm^3
• 极化性: 39.89009 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.89
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5