3-({4-[(4-methoxy-4-methylpentan-2-yl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 612713
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(Cc2cc(O)ccc2)CCC(NC(CC(OC)(C)C)C)CC1
• Canonical SMILES: COC(CC(NC1CCN(CC1)Cc1cccc(c1)O)C)(C)C
• InChI: InChI=1S/C19H32N2O2/c1-15(13-19(2,3)23-4)20-17-8-10-21(11-9-17)14-16-6-5-7-18(22)12-16/h5-7,12,15,17,20,22H,8-11,13-14H2,1-4H3
• InChIKey: GYSWBSQGTAWIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(4-methoxy-4-methylpentan-2-yl)amino]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[(4-methoxy-4-methylpentan-2-yl)amino]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[(3-methoxy-1,3-dimethylbutyl)amino]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.396438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.063785
• LogD (pH = 7.4): -0.47744575
• Log P: 1.2695293
• 摩尔折射率: 96.1227 cm^3
• 极化性: 37.900295 Å^3
• 极化表面积: 44.73 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: 2.12
• LOG S: -1.76
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7