1-{2-[3-methyl-4-({[(2-methylphenyl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethyl}piperidin-4-ol

• ChemBase编号: 327304
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1n(cc(c1C)CNCc1c(C)cccc1)CCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCn1cc(c(n1)C)CNCc1ccccc1C
• InChI: InChI=1S/C20H30N4O/c1-16-5-3-4-6-18(16)13-21-14-19-15-24(22-17(19)2)12-11-23-9-7-20(25)8-10-23/h3-6,15,20-21,25H,7-14H2,1-2H3
• InChIKey: GFUUGODNWNRQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-methyl-4-({[(2-methylphenyl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[3-methyl-4-({[(2-methylphenyl)methyl]amino}methyl)pyrazol-1-yl]ethyl}piperidin-4-ol
• 别名: 1-[2-(3-methyl-4-{[(2-methylbenzyl)amino]methyl}-1H-pyrazol-1-yl)ethyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8641527
• LogD (pH = 7.4): -0.4664805
• Log P: 1.6654235
• 摩尔折射率: 114.1981 cm^3
• 极化性: 39.69661 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.23
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7