2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 317072
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17-14-18(2)25(23-17)16-21(26)22-20-11-7-13-24(15-20)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,14,20H,6-7,10-13,15-16H2,1-2H3,(H,22,26)
• InChIKey: WJROPYLYJCGDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.41491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38316077
• LogD (pH = 7.4): 1.3519095
• Log P: 2.5686662
• 摩尔折射率: 116.705 cm^3
• 极化性: 40.60404 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7