N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 412413
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H30N6O3/c25-17(20-15-1-10-27-18(13-15)2-11-26-12-3-18)16-14-24(22-21-16)9-8-23-6-4-19-5-7-23/h14-15,19H,1-13H2,(H,20,25)
• InChIKey: IFEWOYIGTIHTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.839573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.337415
• LogD (pH = 7.4): -3.0149243
• Log P: -1.1907462
• 摩尔折射率: 112.5366 cm^3
• 极化性: 38.95999 Å^3
• 极化表面积: 93.54 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: 7
• 质子供体: 2
• Log P: -1.32
• LOG S: -3.18
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 5