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

• ChemBase编号: 577762
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H30N2O4/c1-26-21-9-8-18(14-22(21)27-2)23-19-6-4-10-24(16-19)15-17-5-3-7-20(13-17)28-12-11-25/h3,5,7-9,13-14,19,23,25H,4,6,10-12,15-16H2,1-2H3
• InChIKey: FPINOUVWFQSKHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3872063
• LogD (pH = 7.4): 1.3637009
• Log P: 2.4915903
• 摩尔折射率: 111.7766 cm^3
• 极化性: 42.92046 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.11
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 7