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

• ChemBase编号: 560698
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(CN(CC2OCCC2)CC2CCN(CC2)CCOC)c(O)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1O)CC1CCCO1
• InChI: InChI=1S/C21H34N2O3/c1-25-14-12-22-10-8-18(9-11-22)15-23(17-20-6-4-13-26-20)16-19-5-2-3-7-21(19)24/h2-3,5,7,18,20,24H,4,6,8-17H2,1H3
• InChIKey: LRHAYJGWAQUGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.251089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1555705
• LogD (pH = 7.4): -1.3641173
• Log P: 1.0732253
• 摩尔折射率: 106.1489 cm^3
• 极化性: 41.53425 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 2.66
• LOG S: -1.32
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8