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

• ChemBase编号: 761517
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccc(c2)O)C)ccc1OC
• InChI: InChI=1S/C23H32N2O3/c1-24(13-11-18-9-10-22(27-2)23(15-18)28-3)20-7-5-12-25(17-20)16-19-6-4-8-21(26)14-19/h4,6,8-10,14-15,20,26H,5,7,11-13,16-17H2,1-3H3
• InChIKey: BFUZEMULTLTKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2234532
• LogD (pH = 7.4): 1.6251346
• Log P: 2.9919074
• 摩尔折射率: 114.1059 cm^3
• 极化性: 44.3909 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -2.55
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6