2-methoxy-5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenol

• ChemBase编号: 664422
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N(Cc1cc(c(cc1)OC)O)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(c(c1)O)OC)CC1CCCO1
• InChI: InChI=1S/C22H36N2O4/c1-26-13-11-23-9-7-18(8-10-23)15-24(17-20-4-3-12-28-20)16-19-5-6-22(27-2)21(25)14-19/h5-6,14,18,20,25H,3-4,7-13,15-17H2,1-2H3
• InChIKey: QFAUYFQBKCBYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenol
• IUPAC传统名: 2-methoxy-5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenol
• 别名: 2-methoxy-5-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.243803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1156955
• LogD (pH = 7.4): -0.9676609
• Log P: 1.8218489
• 摩尔折射率: 112.6121 cm^3
• 极化性: 44.05091 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.43
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8