N,N-diethyl-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 755217
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC)CC
• InChI: InChI=1S/C25H32N4O2/c1-4-29(5-2)25(30)21-7-6-12-28(16-21)17-22-15-26-27-24(22)20-9-8-19-14-23(31-3)11-10-18(19)13-20/h8-11,13-15,21H,4-7,12,16-17H2,1-3H3,(H,26,27)
• InChIKey: ATYUHABYIADXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.460059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42453778
• LogD (pH = 7.4): 1.975369
• Log P: 3.6667514
• 摩尔折射率: 125.3064 cm^3
• 极化性: 50.430996 Å^3
• 极化表面积: 61.46 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: 4.28
• LOG S: -3.48
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4