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

• ChemBase编号: 727064
• 分子式: C21H22ClFN2O3
• 平均质量: 404.8623832
• 单一同位素质量: 404.13029847
• SMILES: c1(C(=O)NCc2cc(F)ccc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1cccc(c1)F)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H22ClFN2O3/c1-14(26)25-9-7-18(8-10-25)28-20-6-5-16(22)12-19(20)21(27)24-13-15-3-2-4-17(23)11-15/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,27)
• InChIKey: SLYCJLDDZVBTMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.614811
• LogD (pH = 7.4): 2.614811
• Log P: 2.6148112
• 摩尔折射率: 105.8524 cm^3
• 极化性: 40.22469 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5