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

• ChemBase编号: 664133
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1[nH]c(c(c1CCC(=O)NCCN1CC(c2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16-17(2)23-24-20(16)10-11-21(26)22-12-14-25-13-6-9-19(15-25)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: OKHDYZIIAJGAAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.519112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11136679
• LogD (pH = 7.4): 1.6463994
• Log P: 2.7311664
• 摩尔折射率: 106.8677 cm^3
• 极化性: 40.60442 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7