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

• ChemBase编号: 384189
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(nnc1C1CCN(CC1)CCOc1ccccc1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H31N5O2/c1-24-20(17-26-11-14-27-15-12-26)22-23-21(24)18-7-9-25(10-8-18)13-16-28-19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3
• InChIKey: NNXNEBRRUZSMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(2-phenoxyethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(2-phenoxyethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(2-phenoxyethyl)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): -1.7949077
• LogD (pH = 7.4): 0.024053698
• Log P: 1.1678032
• 摩尔折射率: 111.7891 cm^3
• 极化性: 42.602543 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: 1.99
• LOG S: -2.7
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7