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

• ChemBase编号: 761004
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H25N5O/c1-14-12-15(2)23(21-14)11-9-20-18(24)16-6-5-10-22(13-16)17-7-3-4-8-19-17/h3-4,7-8,12,16H,5-6,9-11,13H2,1-2H3,(H,20,24)
• InChIKey: UVNCSEIGKMGQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.449206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78163767
• LogD (pH = 7.4): 1.6206175
• Log P: 1.6643387
• 摩尔折射率: 106.3236 cm^3
• 极化性: 35.709545 Å^3
• 极化表面积: 63.05 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: 1.28
• LOG S: -2.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5