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

• ChemBase编号: 419495
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1cnn(c1)CC(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C19H27N5O3/c1-14(11-24-13-20-12-21-24)22-19(25)15-4-5-17(18(10-15)26-3)27-16-6-8-23(2)9-7-16/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H,22,25)
• InChIKey: JXNDCQNRYNSFHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.111806
• LogD (pH = 7.4): -0.35203204
• Log P: 0.7186621
• 摩尔折射率: 114.9959 cm^3
• 极化性: 39.271614 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 0.52
• LOG S: -2.37
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7