1-{1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 736606
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CC(C1)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H28N6O/c24-17(22-11-15(12-22)21-7-2-1-3-8-21)16-13-23(20-19-16)10-14-5-4-6-18-9-14/h13-15,18H,1-12H2
• InChIKey: TZEPVNKJDJEBAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.467069
• LogD (pH = 7.4): -2.4280412
• Log P: 0.6072412
• 摩尔折射率: 104.5561 cm^3
• 极化性: 35.68596 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.08
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4