4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 783385
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C23H29N3O4/c1-16-6-5-11-24-20(16)15-25(3)23(28)18-7-8-21(22(14-18)29-4)30-19-9-12-26(13-10-19)17(2)27/h5-8,11,14,19H,9-10,12-13,15H2,1-4H3
• InChIKey: FZOCOBGWPHPXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2542452
• LogD (pH = 7.4): 1.3105195
• Log P: 1.3112901
• 摩尔折射率: 114.5532 cm^3
• 极化性: 43.87915 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 0.3
• LOG S: -2.77
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5