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

• ChemBase编号: 394846
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2(CCNCC2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C19H30N8O/c1-3-27-16(12-26-14-21-13-22-26)23-24-17(27)15-4-10-25(11-5-15)18(28)19(2)6-8-20-9-7-19/h13-15,20H,3-12H2,1-2H3
• InChIKey: XNCXFMKHSWYSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7153199
• LogD (pH = 7.4): -3.1103566
• Log P: -0.4900348
• 摩尔折射率: 120.2622 cm^3
• 极化性: 40.556705 Å^3
• 极化表面积: 93.76 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.31
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5