ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 864483
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(cn(nc1)CC)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)CC)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H36N4O/c1-4-25(18-22-15-24-27(5-2)19-22)16-21-9-7-12-26(17-21)13-11-20-8-6-10-23(14-20)28-3/h6,8,10,14-15,19,21H,4-5,7,9,11-13,16-18H2,1-3H3
• InChIKey: GQUNFKVDJKPUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8120884
• LogD (pH = 7.4): 0.9637034
• Log P: 3.4405453
• 摩尔折射率: 129.0024 cm^3
• 极化性: 45.372555 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.75
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7