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

• ChemBase编号: 769310
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(Cc2c(OCCO)cccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H36N2O4/c1-26(14-12-20-10-11-24(29-2)25(17-20)30-3)22-8-6-13-27(19-22)18-21-7-4-5-9-23(21)31-16-15-28/h4-5,7,9-11,17,22,28H,6,8,12-16,18-19H2,1-3H3
• InChIKey: CWELYUUSTIQUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3259063
• LogD (pH = 7.4): 1.0613097
• Log P: 3.2488701
• 摩尔折射率: 124.8805 cm^3
• 极化性: 48.757862 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.46
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9