3-(2-methylpropyl)-4-{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}morpholine

• ChemBase编号: 789478
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1nc(cn1CC1CCNCC1)CN1C(CC(C)C)COCC1
• Canonical SMILES: CC(CC1COCCN1Cc1nnn(c1)CC1CCNCC1)C
• InChI: InChI=1S/C17H31N5O/c1-14(2)9-17-13-23-8-7-21(17)11-16-12-22(20-19-16)10-15-3-5-18-6-4-15/h12,14-15,17-18H,3-11,13H2,1-2H3
• InChIKey: BDKLNBYSXXFYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-4-{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}morpholine
• IUPAC传统名: 3-(2-methylpropyl)-4-{[1-(piperidin-4-ylmethyl)-1,2,3-triazol-4-yl]methyl}morpholine
• 别名: 3-isobutyl-4-{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2525434
• LogD (pH = 7.4): -1.1894369
• Log P: 1.5996424
• 摩尔折射率: 103.4802 cm^3
• 极化性: 36.086567 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.75
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6