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

• ChemBase编号: 524552
• 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)C1CN(C(=O)C2CCN(CC2)C)CCC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-23-12-9-15(10-13-23)19(26)24-11-5-6-16(14-24)18-21-22-20(27)25(18)17-7-3-2-4-8-17/h2-4,7-8,15-16H,5-6,9-14H2,1H3,(H,22,27)
• InChIKey: AGBGQEMRBCSTAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.382155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.40159
• LogD (pH = 7.4): 0.27273092
• Log P: 1.2990448
• 摩尔折射率: 103.4097 cm^3
• 极化性: 39.72194 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: 0.62
• LOG S: -2.42
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3