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

• ChemBase编号: 478580
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCc3ncccc3C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C23H29N3O4/c1-16-5-4-11-24-20(16)8-12-25-23(28)18-6-7-21(22(15-18)29-3)30-19-9-13-26(14-10-19)17(2)27/h4-7,11,15,19H,8-10,12-14H2,1-3H3,(H,25,28)
• InChIKey: GGIVUZHHARIZIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1934509
• LogD (pH = 7.4): 1.3226783
• Log P: 1.3246268
• 摩尔折射率: 114.3559 cm^3
• 极化性: 43.880848 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.62
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6