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

• ChemBase编号: 722181
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(nnc1C1CCN(Cc2cocc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cocc1)CN1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-21-17(13-23-7-10-24-11-8-23)19-20-18(21)16-2-5-22(6-3-16)12-15-4-9-25-14-15/h4,9,14,16H,2-3,5-8,10-13H2,1H3
• InChIKey: LMKZVSWKSYATEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(furan-3-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(furan-3-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3-furylmethyl)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): -2.2784605
• LogD (pH = 7.4): -0.43408263
• Log P: 0.38847217
• 摩尔折射率: 98.3629 cm^3
• 极化性: 36.957355 Å^3
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.36
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 5