[(1-benzylpiperidin-4-yl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 835910
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(cn(nc1)C)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H28N4/c1-21(14-19-12-20-22(2)15-19)13-18-8-10-23(11-9-18)16-17-6-4-3-5-7-17/h3-7,12,15,18H,8-11,13-14,16H2,1-2H3
• InChIKey: CERSNDOGDVLHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-(1-benzyl-4-piperidinyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6419785
• LogD (pH = 7.4): -0.52014756
• Log P: 2.5543826
• 摩尔折射率: 108.3858 cm^3
• 极化性: 37.418808 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.23
• LOG S: -2.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6