4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[1-(pyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 426596
• 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)NC(Cc3ncccc3)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C23H29N3O4/c1-16(14-19-6-4-5-11-24-19)25-23(28)18-7-8-21(22(15-18)29-3)30-20-9-12-26(13-10-20)17(2)27/h4-8,11,15-16,20H,9-10,12-14H2,1-3H3,(H,25,28)
• InChIKey: BJVKSHXJUPJAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.800471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1845007
• LogD (pH = 7.4): 1.2272058
• Log P: 1.2277805
• 摩尔折射率: 113.7335 cm^3
• 极化性: 43.956135 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: 0.31
• LOG S: -4.15
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6