1-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 373906
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCO)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c26-17-11-21(27)25-15-9-20(10-16-25)24-13-7-19(8-14-24)22(28)23-12-6-18-4-2-1-3-5-18/h1-5,19-20,26H,6-17H2,(H,23,28)
• InChIKey: NSGNTQHIJLVUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(3-hydroxypropanoyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.584909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9428742
• LogD (pH = 7.4): -1.4860595
• Log P: 0.36661303
• 摩尔折射率: 110.5804 cm^3
• 极化性: 42.89912 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.09
• LOG S: -2.96
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7