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

• ChemBase编号: 844859
• 分子式: C16H27ClN4O
• 平均质量: 326.86478
• 单一同位素质量: 326.18733918
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H27ClN4O/c1-11(2)20-8-5-14(6-9-20)16(22)18-7-10-21-13(4)15(17)12(3)19-21/h11,14H,5-10H2,1-4H3,(H,18,22)
• InChIKey: SUOOKRIZNGZZIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7569429
• LogD (pH = 7.4): -0.43996444
• Log P: 1.6179537
• 摩尔折射率: 101.7947 cm^3
• 极化性: 34.83396 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5