4-({5-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 740923
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(c(nnc1C1CCN(CC1)CCC(C)(C)C)CN1CCOCC1)C
• Canonical SMILES: CC(CCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,3)7-10-23-8-5-16(6-9-23)18-21-20-17(22(18)4)15-24-11-13-25-14-12-24/h16H,5-15H2,1-4H3
• InChIKey: ROBKSRSDQSOBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.044611
• LogD (pH = 7.4): -0.76589364
• Log P: 1.4347187
• 摩尔折射率: 104.1342 cm^3
• 极化性: 39.695698 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.46
• LOG S: -2.84
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6