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

• ChemBase编号: 785602
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1C1CCN(CC1)CCC=C(C)C)CN1CCOCC1)C
• Canonical SMILES: CC(=CCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O/c1-16(2)5-4-8-23-9-6-17(7-10-23)19-21-20-18(22(19)3)15-24-11-13-25-14-12-24/h5,17H,4,6-15H2,1-3H3
• InChIKey: WBSQCFIQIJNMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-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): -2.1762948
• LogD (pH = 7.4): -0.60035944
• Log P: 1.1736609
• 摩尔折射率: 105.1101 cm^3
• 极化性: 39.45462 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: 3.0
• LOG S: -3.29
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6