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

• ChemBase编号: 333714
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCOCC1)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-21-17(14-22-7-11-25-12-8-22)19-20-18(21)15-3-2-6-23(13-15)16-4-9-24-10-5-16/h15-16H,2-14H2,1H3
• InChIKey: LXMWBGRSIBQZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(oxan-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]-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): -3.7362552
• LogD (pH = 7.4): -2.208162
• Log P: -0.3591529
• 摩尔折射率: 99.5584 cm^3
• 极化性: 37.830883 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.51
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 4