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

• ChemBase编号: 340725
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16-20(17(2)24-23-16)8-9-21(26)22-12-15-25-13-10-19(11-14-25)18-6-4-3-5-7-18/h3-7,19H,8-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ZBJSBCDGCVGUPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34525436
• LogD (pH = 7.4): 1.4284117
• Log P: 2.3972454
• 摩尔折射率: 106.9188 cm^3
• 极化性: 40.60209 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: 2.35
• LOG S: -3.79
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7