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

• ChemBase编号: 421330
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(nnc1C1CCN(CC1)CCCOC)CN1CCOCC1)C
• Canonical SMILES: COCCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H31N5O2/c1-20-16(14-22-9-12-24-13-10-22)18-19-17(20)15-4-7-21(8-5-15)6-3-11-23-2/h15H,3-14H2,1-2H3
• InChIKey: OIDWOPGGFLTIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(3-methoxypropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(3-methoxypropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3-methoxypropyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7268002
• LogD (pH = 7.4): -2.0543115
• Log P: -0.46326226
• 摩尔折射率: 97.1458 cm^3
• 极化性: 36.716263 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.99
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7