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

• ChemBase编号: 403201
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(cnnc1)C1CCN(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C19H26N6O/c1-22-10-12-23(13-11-22)17-4-2-16(3-5-17)19(26)24-8-6-18(7-9-24)25-14-20-21-15-25/h2-5,14-15,18H,6-13H2,1H3
• InChIKey: LOFCTWFXMYLUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0614727
• LogD (pH = 7.4): -0.33899325
• Log P: 0.18103854
• 摩尔折射率: 104.9972 cm^3
• 极化性: 38.316284 Å^3
• 极化表面积: 57.5 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: 0
• Log P: -0.26
• LOG S: -2.87
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3