N-(cyclopropylmethyl)-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-propylbenzamide

• ChemBase编号: 421629
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N(CC1CC1)CCC)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)CC1CC1
• InChI: InChI=1S/C21H30N2O3/c1-2-12-23(15-17-6-7-17)21(25)18-8-10-19(11-9-18)26-16-20(24)22-13-4-3-5-14-22/h8-11,17H,2-7,12-16H2,1H3
• InChIKey: FPMQVRLRHCHTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-propylbenzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-propylbenzamide
• 别名: N-(cyclopropylmethyl)-4-(2-oxo-2-piperidin-1-ylethoxy)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7422333
• LogD (pH = 7.4): 2.7422335
• Log P: 2.7422335
• 摩尔折射率: 102.4498 cm^3
• 极化性: 39.36931 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8