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

• ChemBase编号: 547456
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)O)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(c(c1)OC)O)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O5/c1-30-20-6-7-21(25(29)27-11-3-4-12-27)23(16-20)32-19-9-13-26(14-10-19)17-18-5-8-22(28)24(15-18)31-2/h5-8,15-16,19,28H,3-4,9-14,17H2,1-2H3
• InChIKey: PJYZWWPKYFIJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42132413
• LogD (pH = 7.4): 2.139101
• Log P: 2.6517358
• 摩尔折射率: 123.905 cm^3
• 极化性: 47.5605 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5