2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxy-N-methylbenzamide

• ChemBase编号: 318680
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1cn(nc1C)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N4O4/c1-15-17(14-25(4)23-15)13-24(3)22(28)20-12-19(29-5)6-7-21(20)30-18-8-10-26(11-9-18)16(2)27/h6-7,12,14,18H,8-11,13H2,1-5H3
• InChIKey: ORHZSATTXASZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxy-N-methylbenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4925938
• LogD (pH = 7.4): 0.49329063
• Log P: 0.4932995
• 摩尔折射率: 125.686 cm^3
• 极化性: 43.364 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 0.04
• LOG S: -2.78
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5