3-[N-benzyl-1-(1-cyclopentanecarbonylpiperidin-4-yl)formamido]propanamide

• ChemBase编号: 372784
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCC(=O)N)Cc2ccccc2)CC1
• Canonical SMILES: NC(=O)CCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c23-20(26)12-15-25(16-17-6-2-1-3-7-17)22(28)19-10-13-24(14-11-19)21(27)18-8-4-5-9-18/h1-3,6-7,18-19H,4-5,8-16H2,(H2,23,26)
• InChIKey: WDHHNHNTUJPHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-benzyl-1-(1-cyclopentanecarbonylpiperidin-4-yl)formamido]propanamide
• IUPAC传统名: 3-[N-benzyl-1-(1-cyclopentanecarbonylpiperidin-4-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-benzyl-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 16.42038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.432043
• LogD (pH = 7.4): 1.432044
• Log P: 1.432044
• 摩尔折射率: 108.0768 cm^3
• 极化性: 41.963997 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.31
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7