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

• ChemBase编号: 823111
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2(CCNCC2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(C1(C)CCNCC1)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C18H28N8O/c1-18(5-7-19-8-6-18)17(27)25-9-3-14(4-10-25)16-23-22-15(24(16)2)11-26-13-20-12-21-26/h12-14,19H,3-11H2,1-2H3
• InChIKey: FMWWULSKKXIKQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.072136
• LogD (pH = 7.4): -3.4671648
• Log P: -0.8468427
• 摩尔折射率: 115.5136 cm^3
• 极化性: 38.722458 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.76
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4