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

• ChemBase编号: 545504
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: n1(c(nnc1C1CCN(CC1)CCOCCC)CN1CCOCC1)C
• Canonical SMILES: CCCOCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H33N5O2/c1-3-11-24-12-8-22-6-4-16(5-7-22)18-20-19-17(21(18)2)15-23-9-13-25-14-10-23/h16H,3-15H2,1-2H3
• InChIKey: RHNZSRPFZXUCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(2-propoxyethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(2-propoxyethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(2-propoxyethyl)piperidin-4-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): -2.5161204
• LogD (pH = 7.4): -0.6813437
• Log P: 0.35610837
• 摩尔折射率: 101.553 cm^3
• 极化性: 38.554546 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.58
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 8