N-cyclopropyl-3-[1-(5-phenylpentanoyl)piperidin-4-yl]propanamide

• ChemBase编号: 414940
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCCCc2ccccc2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-21(23-20-11-12-20)13-10-19-14-16-24(17-15-19)22(26)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2,(H,23,25)
• InChIKey: ZLPLMAZWXZPFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(5-phenylpentanoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(5-phenylpentanoyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(5-phenylpentanoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.72865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.173688
• LogD (pH = 7.4): 3.1736884
• Log P: 3.1736884
• 摩尔折射率: 104.2723 cm^3
• 极化性: 40.677464 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9