2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 827102
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: c1(C(=O)NCc2occc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccco1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H21ClN2O4/c1-13(23)22-8-6-15(7-9-22)26-18-5-4-14(20)11-17(18)19(24)21-12-16-3-2-10-25-16/h2-5,10-11,15H,6-9,12H2,1H3,(H,21,24)
• InChIKey: DNWAQHLSNQTVAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5323557
• LogD (pH = 7.4): 1.5323554
• Log P: 1.5323558
• 摩尔折射率: 98.0269 cm^3
• 极化性: 37.439995 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.26
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5