1-methyl-4-{4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}piperazine

• ChemBase编号: 542451
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C19H26N6O/c1-23-10-12-24(13-11-23)17-4-2-16(3-5-17)19(26)25-8-6-15(7-9-25)18-20-14-21-22-18/h2-5,14-15H,6-13H2,1H3,(H,20,21,22)
• InChIKey: WRGXQZMZLJFKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}piperazine
• IUPAC传统名: 1-methyl-4-{4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}piperazine
• 别名: 1-methyl-4-(4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}phenyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.892616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7022434
• LogD (pH = 7.4): 0.018948285
• Log P: 0.5402469
• 摩尔折射率: 104.8164 cm^3
• 极化性: 38.31626 Å^3
• 极化表面积: 68.36 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: -0.13
• LOG S: -2.98
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3