3-{[cyclopropyl({4-[1-(dimethylamino)ethyl]phenyl}methyl)amino]methyl}phenol

• ChemBase编号: 464544
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N(C1CC1)(Cc1cc(O)ccc1)Cc1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)CN(C1CC1)Cc1cccc(c1)O)C)C
• InChI: InChI=1S/C21H28N2O/c1-16(22(2)3)19-9-7-17(8-10-19)14-23(20-11-12-20)15-18-5-4-6-21(24)13-18/h4-10,13,16,20,24H,11-12,14-15H2,1-3H3
• InChIKey: JDKPIQYEAFZGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl({4-[1-(dimethylamino)ethyl]phenyl}methyl)amino]methyl}phenol
• IUPAC传统名: 3-{[cyclopropyl({4-[1-(dimethylamino)ethyl]phenyl}methyl)amino]methyl}phenol
• 别名: 3-[(cyclopropyl{4-[1-(dimethylamino)ethyl]benzyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.651004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7404412
• LogD (pH = 7.4): 1.5153356
• Log P: 3.5413826
• 摩尔折射率: 101.3669 cm^3
• 极化性: 39.476166 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7