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

• ChemBase编号: 858556
• 分子式: C20H35N7O
• 平均质量: 389.5382
• 单一同位素质量: 389.29030878
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCn2ncnc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H35N7O/c1-23-9-12-25(13-10-23)20(28)18-3-2-6-26(15-18)19-4-7-24(8-5-19)11-14-27-17-21-16-22-27/h16-19H,2-15H2,1H3
• InChIKey: ZAZKVPNQVYJNBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -6.6905317
• LogD (pH = 7.4): -3.362442
• Log P: -0.5234159
• 摩尔折射率: 123.4993 cm^3
• 极化性: 42.928707 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.42
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 5