1-(2,3-dimethylphenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 409643
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(ncc1)C)C(NC1CCN(c2c(c(ccc2)C)C)CC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H30N4O/c1-15-6-5-7-19(16(15)2)24-12-9-17(10-13-24)22-18(14-25-4)20-8-11-21-23(20)3/h5-8,11,17-18,22H,9-10,12-14H2,1-4H3
• InChIKey: YNQKFTRSTXCZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18908675
• LogD (pH = 7.4): 1.9484699
• Log P: 2.8370166
• 摩尔折射率: 114.8326 cm^3
• 极化性: 39.38457 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.88
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6