1-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 454858
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1C(CCc2ccccc2)CCCC1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c22-21(26)18-11-14-23(15-12-18)16-20(25)24-13-5-4-8-19(24)10-9-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H2,22,26)
• InChIKey: DJTCNVVJXXLNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-{2-oxo-2-[2-(2-phenylethyl)-1-piperidinyl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.045773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24902862
• LogD (pH = 7.4): 1.4593136
• Log P: 1.9425665
• 摩尔折射率: 103.6732 cm^3
• 极化性: 40.437195 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6