3-ethyl-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 769492
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-20-19(15-22-23-20)21(26)24(2)18-12-8-14-25(16-18)13-7-11-17-9-5-4-6-10-17/h4-6,9-10,15,18H,3,7-8,11-14,16H2,1-2H3,(H,22,23)
• InChIKey: CBLMVHVHQCJJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-ethyl-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.527277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37128302
• LogD (pH = 7.4): 2.0947654
• Log P: 3.3492403
• 摩尔折射率: 107.0345 cm^3
• 极化性: 40.470757 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.09
• LOG S: -4.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7