N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 405572
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ncccc1C)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1ncccc1C
• InChI: InChI=1S/C20H24N4O2/c1-15-5-4-11-22-18(15)9-12-23-20(26)16-7-8-19(25)24(13-16)14-17-6-2-3-10-21-17/h2-6,10-11,16H,7-9,12-14H2,1H3,(H,23,26)
• InChIKey: NBBFXFSQEKZMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(3-methyl-2-pyridinyl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.309106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6621369
• LogD (pH = 7.4): 0.80882406
• Log P: 0.81100017
• 摩尔折射率: 98.168 cm^3
• 极化性: 38.15079 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.06
• LOG S: -3.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6