(1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)methanol

• ChemBase编号: 564047
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(C(=O)N2C(CO)CCCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H26N6O2/c22-12-13-3-1-2-6-21(13)15(23)14-11-20(18-17-14)10-9-19-7-4-16-5-8-19/h11,13,16,22H,1-10,12H2
• InChIKey: KCITZBFVVSMSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-2-yl)methanol
• 别名: (1-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.0938635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7397516
• LogD (pH = 7.4): -2.4173486
• Log P: -0.5931799
• 摩尔折射率: 98.6972 cm^3
• 极化性: 33.383057 Å^3
• 极化表面积: 86.52 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: 2
• Log P: -2.3
• LOG S: -0.9
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5