N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 394192
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n(nc1)CC)C)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cnn(c1C)CC
• InChI: InChI=1S/C20H30N4O/c1-4-24-16(2)18(13-22-24)12-21-19-8-6-10-23(15-19)14-17-7-5-9-20(11-17)25-3/h5,7,9,11,13,19,21H,4,6,8,10,12,14-15H2,1-3H3
• InChIKey: XPQHFSYNJRHABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0737658
• LogD (pH = 7.4): 0.8785141
• Log P: 2.566835
• 摩尔折射率: 114.4138 cm^3
• 极化性: 39.833313 Å^3
• 极化表面积: 42.32 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.86
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5