[1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanol

• ChemBase编号: 738276
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccc(c(c1)OC)OCCN1CCCCC1
• InChI: InChI=1S/C21H34N2O3/c1-25-21-15-18(16-23-12-6-3-7-19(23)17-24)8-9-20(21)26-14-13-22-10-4-2-5-11-22/h8-9,15,19,24H,2-7,10-14,16-17H2,1H3
• InChIKey: UTDHDBROPQRVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanol
• 别名: {1-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]piperidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.112078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8230302
• LogD (pH = 7.4): 0.6989015
• Log P: 2.6883419
• 摩尔折射率: 105.7927 cm^3
• 极化性: 41.51772 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.65
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8