4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 817126
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3c(cncc3)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C22H27N3O4/c1-15-13-23-9-6-18(15)14-24-22(27)17-4-5-20(21(12-17)28-3)29-19-7-10-25(11-8-19)16(2)26/h4-6,9,12-13,19H,7-8,10-11,14H2,1-3H3,(H,24,27)
• InChIKey: QMRLBVJZQITNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-[(3-methyl-4-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.650586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7304049
• LogD (pH = 7.4): 1.0007817
• Log P: 1.0061421
• 摩尔折射率: 110.1787 cm^3
• 极化性: 42.040806 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.92
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5