3-({[(2,4-dichloro-6-methylphenyl)methyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 773577
• 分子式: C14H20Cl2N2O
• 平均质量: 303.2274
• 单一同位素质量: 302.09526863
• SMILES: c1(c(cc(cc1C)Cl)Cl)CNCC1(O)CNCCC1
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CNCC1(O)CCCNC1
• InChI: InChI=1S/C14H20Cl2N2O/c1-10-5-11(15)6-13(16)12(10)7-18-9-14(19)3-2-4-17-8-14/h5-6,17-19H,2-4,7-9H2,1H3
• InChIKey: LQBBBGLKFBSKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,4-dichloro-6-methylphenyl)methyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[(2,4-dichloro-6-methylphenyl)methyl]amino}methyl)piperidin-3-ol
• 别名: 3-{[(2,4-dichloro-6-methylbenzyl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058881
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2551444
• LogD (pH = 7.4): 0.006858065
• Log P: 2.5879333
• 摩尔折射率: 80.0743 cm^3
• 极化性: 31.669722 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 3
• Log P: 2.62
• LOG S: -2.64
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4