2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[1-(thiophen-2-yl)propan-2-yl]benzamide

• ChemBase编号: 736978
• 分子式: C21H25ClN2O3S
• 平均质量: 420.9528
• 单一同位素质量: 420.12744135
• SMILES: c1(C(=O)NC(Cc2sccc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CC(NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)Cc1cccs1
• InChI: InChI=1S/C21H25ClN2O3S/c1-14(12-18-4-3-11-28-18)23-21(26)19-13-16(22)5-6-20(19)27-17-7-9-24(10-8-17)15(2)25/h3-6,11,13-14,17H,7-10,12H2,1-2H3,(H,23,26)
• InChIKey: CCHLXHWTGXXMNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0902267
• LogD (pH = 7.4): 3.0902267
• Log P: 3.090227
• 摩尔折射率: 111.8101 cm^3
• 极化性: 42.88447 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6