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

• ChemBase编号: 611805
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCN1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCN1CCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28ClN3O3/c1-15(25)24-11-6-17(7-12-24)27-19-5-4-16(21)14-18(19)20(26)22-8-13-23-9-2-3-10-23/h4-5,14,17H,2-3,6-13H2,1H3,(H,22,26)
• InChIKey: VAYPQQHPGGYDSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.470153
• LogD (pH = 7.4): 0.30397466
• Log P: 1.172078
• 摩尔折射率: 106.5835 cm^3
• 极化性: 40.948975 Å^3
• 极化表面积: 61.88 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: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6