N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 707185
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(C2CNCCC2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C21H30N4O/c1-4-25-16(3)20(15(2)24-25)10-12-23-21(26)18-8-5-7-17(13-18)19-9-6-11-22-14-19/h5,7-8,13,19,22H,4,6,9-12,14H2,1-3H3,(H,23,26)
• InChIKey: XWTMWBVFGZTQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.009875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8591755
• LogD (pH = 7.4): -0.114729986
• Log P: 2.3593147
• 摩尔折射率: 118.1379 cm^3
• 极化性: 40.29708 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6