1-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 641105
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nn(cc1)C)C1N(C(=O)CN2CCC(C(=O)N)CC2)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H27N5O2/c1-20-9-7-14(19-20)15-4-2-3-8-22(15)16(23)12-21-10-5-13(6-11-21)17(18)24/h7,9,13,15H,2-6,8,10-12H2,1H3,(H2,18,24)
• InChIKey: ASEQQINOINMLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.964805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1073554
• LogD (pH = 7.4): -0.47558075
• Log P: -0.1291422
• 摩尔折射率: 102.7735 cm^3
• 极化性: 35.343525 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.58
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4