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

• ChemBase编号: 450888
• 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)C(N)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(N)(C)C)NCCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-23(2,24)22(29)26-15-11-20(12-16-26)27-14-6-9-19(17-27)21(28)25-13-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17,24H2,1-2H3,(H,25,28)
• InChIKey: AJLIWWZEWDIVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9893765
• LogD (pH = 7.4): -2.1888132
• Log P: 1.1801561
• 摩尔折射率: 116.5917 cm^3
• 极化性: 45.648693 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.59
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6