4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}-N-propylpiperidine-1-carboxamide

• ChemBase编号: 644158
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)NCCC
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-2-13-25-23(29)26-16-11-21(12-17-26)27-15-6-9-20(18-27)22(28)24-14-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,24,28)(H,25,29)
• InChIKey: AJFLZBNZERNNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}-N-propylpiperidine-1-carboxamide
• 别名: N~3~-(2-phenylethyl)-N~1~'-propyl-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.322854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5102075
• LogD (pH = 7.4): -0.21691337
• Log P: 1.8722167
• 摩尔折射率: 116.8708 cm^3
• 极化性: 45.256004 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.47
• LOG S: -4.58
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5