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

• ChemBase编号: 466374
• 分子式: C21H24ClN3O4
• 平均质量: 417.88596
• 单一同位素质量: 417.14553394
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCOc1cnccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCOc1cccnc1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H24ClN3O4/c1-15(26)25-10-6-17(7-11-25)29-20-5-4-16(22)13-19(20)21(27)24-9-12-28-18-3-2-8-23-14-18/h2-5,8,13-14,17H,6-7,9-12H2,1H3,(H,24,27)
• InChIKey: IXCDPVOLDFSEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.184486 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
• Acid pKa: 13.672938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1047307
• LogD (pH = 7.4): 1.1730494
• Log P: 1.1740133
• 摩尔折射率: 109.4187 cm^3

Provided by Chembridge

• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.4