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

• ChemBase编号: 406386
• 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)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)25-23(29)26-15-11-21(12-16-26)27-14-6-9-20(17-27)22(28)24-13-10-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: MUWWAYPPAHUWIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6161549
• LogD (pH = 7.4): -0.32286072
• Log P: 1.7662693
• 摩尔折射率: 116.7656 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.43
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6