3-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 316370
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1cc(O)ccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1cccc(c1)O)C
• InChI: InChI=1S/C21H28N2O/c1-22(2)15-17-9-11-19(12-10-17)21-8-3-4-13-23(21)16-18-6-5-7-20(24)14-18/h5-7,9-12,14,21,24H,3-4,8,13,15-16H2,1-2H3
• InChIKey: RTDRSEOAGVNTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 3-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]phenol
• 别名: 3-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.596688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.814878
• LogD (pH = 7.4): 1.5541849
• Log P: 3.656175
• 摩尔折射率: 101.5491 cm^3
• 极化性: 39.476128 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.72
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5