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

• ChemBase编号: 855338
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(CC(CN(Cc2cc(O)ccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C23H32N2O2/c1-24(16-20-5-3-7-22(26)15-20)17-21-6-4-13-25(18-21)14-12-19-8-10-23(27-2)11-9-19/h3,5,7-11,15,21,26H,4,6,12-14,16-18H2,1-2H3
• InChIKey: VYUKPPUFBNSRDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.171902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3590577
• LogD (pH = 7.4): 1.3184167
• Log P: 3.0890021
• 摩尔折射率: 112.5827 cm^3
• 极化性: 43.735992 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.08
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7