3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-N-[4-(propan-2-yl)phenyl]propanamide

• ChemBase编号: 760899
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC2OCCC2)CCN(CCC(=O)Nc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CCN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H33N3O2/c1-17(2)18-5-7-19(8-6-18)22-21(25)9-10-23-11-13-24(14-12-23)16-20-4-3-15-26-20/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,22,25)
• InChIKey: KAESTLIXYXRLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-N-[4-(propan-2-yl)phenyl]propanamide
• IUPAC传统名: N-(4-isopropylphenyl)-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanamide
• 别名: N-(4-isopropylphenyl)-3-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.438027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.029611027
• LogD (pH = 7.4): 1.79189
• Log P: 2.8501852
• 摩尔折射率: 107.545 cm^3
• 极化性: 41.361107 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7