1-butyl-4-{[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 687212
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1nc(cn1CC1CCN(CC1)CCCC)C1CC(OCC1)(C)C
• Canonical SMILES: CCCCN1CCC(CC1)Cn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H34N4O/c1-4-5-9-22-10-6-16(7-11-22)14-23-15-18(20-21-23)17-8-12-24-19(2,3)13-17/h15-17H,4-14H2,1-3H3
• InChIKey: ONZHZESKDNUDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-butyl-4-{[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-butyl-4-{[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3565702
• LogD (pH = 7.4): 0.7104212
• Log P: 3.0810635
• 摩尔折射率: 109.8603 cm^3
• 极化性: 38.1681 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.47
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6