N-cyclopropyl-3-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 333381
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H28N2O4/c1-25-17-7-9-18(10-8-17)26-14-20(24)22-12-2-3-15(13-22)4-11-19(23)21-16-5-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H,21,23)
• InChIKey: RAKXFDMGOULXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(4-methoxyphenoxy)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.524478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4428284
• LogD (pH = 7.4): 1.4428287
• Log P: 1.4428287
• 摩尔折射率: 98.0957 cm^3
• 极化性: 38.43757 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7