[1-({methyl[(2,4,5-trimethylphenyl)methyl]amino}methyl)cyclopropyl]methanol

• ChemBase编号: 755611
• 分子式: C16H25NO
• 平均质量: 247.3758
• 单一同位素质量: 247.19361443
• SMILES: C1(CC1)(CN(Cc1cc(c(cc1C)C)C)C)CO
• Canonical SMILES: OCC1(CC1)CN(Cc1cc(C)c(cc1C)C)C
• InChI: InChI=1S/C16H25NO/c1-12-7-14(3)15(8-13(12)2)9-17(4)10-16(11-18)5-6-16/h7-8,18H,5-6,9-11H2,1-4H3
• InChIKey: FTRPAUIERSIKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({methyl[(2,4,5-trimethylphenyl)methyl]amino}methyl)cyclopropyl]methanol
• IUPAC传统名: [1-({methyl[(2,4,5-trimethylphenyl)methyl]amino}methyl)cyclopropyl]methanol
• 别名: (1-{[methyl(2,4,5-trimethylbenzyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.09085847
• LogD (pH = 7.4): 1.6420221
• Log P: 3.3327136
• 摩尔折射率: 77.8391 cm^3
• 极化性: 29.953115 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.07
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5