2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 390898
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCc1ncccc1C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1ncccc1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H26ClN3O3/c1-15-4-3-10-24-20(15)7-11-25-22(28)19-14-17(23)5-6-21(19)29-18-8-12-26(13-9-18)16(2)27/h3-6,10,14,18H,7-9,11-13H2,1-2H3,(H,25,28)
• InChIKey: HGUOIAAMYCSNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[2-(3-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.699639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.955167
• LogD (pH = 7.4): 2.084394
• Log P: 2.0863428
• 摩尔折射率: 112.6975 cm^3
• 极化性: 43.23674 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.37
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6