4-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}-1H-1,2,3-triazol-1-yl)-N-propylpiperidine-1-carboxamide

• ChemBase编号: 715031
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: n1n(cc(n1)CN1CC2(OCC1)CCCC2)C1CCN(C(=O)NCCC)CC1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)n1nnc(c1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C20H34N6O2/c1-2-9-21-19(27)25-10-5-18(6-11-25)26-15-17(22-23-26)14-24-12-13-28-20(16-24)7-3-4-8-20/h15,18H,2-14,16H2,1H3,(H,21,27)
• InChIKey: UDKWSFCOQVOMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}-1H-1,2,3-triazol-1-yl)-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}-1,2,3-triazol-1-yl)-N-propylpiperidine-1-carboxamide
• 别名: 4-[4-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)-1H-1,2,3-triazol-1-yl]-N-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.016067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57992786
• LogD (pH = 7.4): 1.1126661
• Log P: 1.1262301
• 摩尔折射率: 119.2845 cm^3
• 极化性: 41.803925 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.9
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5