3-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 359355
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2N(C)CCCC2)CC1)c1ccccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-23-12-6-5-9-17(23)19(26)24-13-10-15(11-14-24)18-21-22-20(27)25(18)16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,22,27)
• InChIKey: OCZKZRGOMLTEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(1-methylpiperidin-2-yl)carbonyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.641713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44554213
• LogD (pH = 7.4): 1.312278
• Log P: 1.8669888
• 摩尔折射率: 103.1537 cm^3
• 极化性: 39.72195 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.45
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3