3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol

• ChemBase编号: 849472
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1)O)C(=O)N1CCCC1
• InChI: InChI=1S/C24H30N2O4/c1-29-21-7-8-22(24(28)26-11-2-3-12-26)23(16-21)30-20-9-13-25(14-10-20)17-18-5-4-6-19(27)15-18/h4-8,15-16,20,27H,2-3,9-14,17H2,1H3
• InChIKey: GMWCLEFCBFKAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.432587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49089026
• LogD (pH = 7.4): 2.22568
• Log P: 2.6371047
• 摩尔折射率: 117.4418 cm^3
• 极化性: 45.034912 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.06
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5