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

• ChemBase编号: 762345
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H30N2O2/c1-23(2)15-17-7-10-19(11-8-17)20-6-4-5-13-24(20)16-18-9-12-21(25)22(14-18)26-3/h7-12,14,20,25H,4-6,13,15-16H2,1-3H3
• InChIKey: NDSQVVVZGWFELT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.982393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8503789
• LogD (pH = 7.4): 1.5395712
• Log P: 3.6511128
• 摩尔折射率: 108.0123 cm^3
• 极化性: 41.963562 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.27
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6