N-{[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 409251
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N2CC(CNC(=O)c3c4c(ccc3)cccc4)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c1-2-27-16-19(14-25-27)23(29)26-12-6-7-17(15-26)13-24-22(28)21-11-5-9-18-8-3-4-10-20(18)21/h3-5,8-11,14,16-17H,2,6-7,12-13,15H2,1H3,(H,24,28)
• InChIKey: SYTBJZFJZCEMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-({1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4317262
• LogD (pH = 7.4): 2.431739
• Log P: 2.4317393
• 摩尔折射率: 125.2473 cm^3
• 极化性: 43.831497 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4