1-(carbamoylmethyl)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 318067
• 分子式: C15H24ClN5O2
• 平均质量: 341.83636
• 单一同位素质量: 341.16185271
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H24ClN5O2/c1-10-14(16)11(2)21(19-10)8-5-18-15(23)12-3-6-20(7-4-12)9-13(17)22/h12H,3-9H2,1-2H3,(H2,17,22)(H,18,23)
• InChIKey: QMIMMWINAKNMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.803121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.320828
• LogD (pH = 7.4): -0.7558799
• Log P: -0.48438865
• 摩尔折射率: 100.5341 cm^3
• 极化性: 34.26281 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6