N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 721531
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(CC(C(=O)NCCc2cn(nc2)C)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C18H31N5O/c1-21-10-6-17(7-11-21)23-9-3-4-16(14-23)18(24)19-8-5-15-12-20-22(2)13-15/h12-13,16-17H,3-11,14H2,1-2H3,(H,19,24)
• InChIKey: IPFXISIAFXGWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.836452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8230557
• LogD (pH = 7.4): -2.655422
• Log P: 0.30372152
• 摩尔折射率: 108.657 cm^3
• 极化性: 37.48084 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.95
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5