3-methoxy-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 488052
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(18-22-20-12-24(18)3)21-19(25)14-5-6-16(17(11-14)26-4)27-15-7-9-23(2)10-8-15/h5-6,11-13,15H,7-10H2,1-4H3,(H,21,25)
• InChIKey: MBWSDSSLNLEDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.616996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5600162
• LogD (pH = 7.4): -0.8003368
• Log P: 0.27018398
• 摩尔折射率: 104.9118 cm^3
• 极化性: 39.200153 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6