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

• ChemBase编号: 517910
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CCNCC2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1(C)CCNCC1)Cn1cncc1
• InChI: InChI=1S/C20H31N7O/c1-3-27-17(14-25-13-10-22-15-25)23-24-18(27)16-4-11-26(12-5-16)19(28)20(2)6-8-21-9-7-20/h10,13,15-16,21H,3-9,11-12,14H2,1-2H3
• InChIKey: ZBQMBHCWRSZGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methylpiperidin-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.876556
• LogD (pH = 7.4): -2.8071957
• Log P: -0.12616915
• 摩尔折射率: 110.0362 cm^3
• 极化性: 41.424404 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 0.63
• LOG S: -2.55
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5