4-(4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 612020
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N(C1CC1)(Cc1ncccc1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN(C1CC1)Cc1ccccn1)(O)C
• InChI: InChI=1S/C21H28N2O/c1-21(2,24)13-12-17-6-8-18(9-7-17)15-23(20-10-11-20)16-19-5-3-4-14-22-19/h3-9,14,20,24H,10-13,15-16H2,1-2H3
• InChIKey: FGJZLJNEXBQIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[cyclopropyl(2-pyridinylmethyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7293655
• LogD (pH = 7.4): 3.3264427
• Log P: 3.6315114
• 摩尔折射率: 98.9743 cm^3
• 极化性: 38.81105 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -1.89
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8