N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 557784
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCCn2nc(cc2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCn1ccc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-15-7-12-24(22-15)13-10-21-19(26)16-5-6-18(25)23(14-16)11-8-17-4-2-3-9-20-17/h2-4,7,9,12,16H,5-6,8,10-11,13-14H2,1H3,(H,21,26)
• InChIKey: HTKHPTIQSHWWHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.245446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025228368
• LogD (pH = 7.4): 0.06965951
• Log P: 0.07025728
• 摩尔折射率: 108.7772 cm^3
• 极化性: 37.710583 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7