N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(2-methylphenyl)piperidin-4-amine

• ChemBase编号: 793295
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(c(n(nc1)C)C)CN(C1CCN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccccc1C)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H28N4/c1-15-7-5-6-8-19(15)23-11-9-18(10-12-23)21(3)14-17-13-20-22(4)16(17)2/h5-8,13,18H,9-12,14H2,1-4H3
• InChIKey: IUAGDAPDBWCLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(2-methylphenyl)piperidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-(2-methylphenyl)piperidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(2-methylphenyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13765289
• LogD (pH = 7.4): 1.546455
• Log P: 2.9734118
• 摩尔折射率: 109.6446 cm^3
• 极化性: 36.86402 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4