8-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 405701
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H27N5O2/c23-16(21-8-5-17(6-9-21)4-2-10-24-17)15-13-22(20-19-15)12-14-3-1-7-18-11-14/h13-14,18H,1-12H2
• InChIKey: YXNYSLVEEZPPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[1-(3-piperidinylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.090296
• LogD (pH = 7.4): -2.6194904
• Log P: 0.14074072
• 摩尔折射率: 102.5999 cm^3
• 极化性: 34.873158 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3