N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 348361
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN(CCc1ccccc1)C)Cc1ncccc1
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c1-26(15-12-19-7-3-2-4-8-19)16-14-25-23(29)20-10-11-22(28)27(17-20)18-21-9-5-6-13-24-21/h2-9,13,20H,10-12,14-18H2,1H3,(H,25,29)
• InChIKey: LXCGEMQXGYLYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.6544895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3789928
• LogD (pH = 7.4): 0.39173317
• Log P: 1.5040723
• 摩尔折射率: 113.8806 cm^3
• 极化性: 44.258575 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.63
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9