[4-methyl-1-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-4-yl]methanol

• ChemBase编号: 379898
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2ccc(cc2)OCCCN2CCOCC2)CCC(CC1)(CO)C
• Canonical SMILES: OCC1(C)CCN(CC1)Cc1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-21(18-24)7-10-23(11-8-21)17-19-3-5-20(6-4-19)26-14-2-9-22-12-15-25-16-13-22/h3-6,24H,2,7-18H2,1H3
• InChIKey: MOYUEYLUYLYRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-1-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-methyl-1-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-4-yl]methanol
• 别名: {4-methyl-1-[4-(3-morpholin-4-ylpropoxy)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.11422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8534923
• LogD (pH = 7.4): 0.24241322
• Log P: 1.7737364
• 摩尔折射率: 105.9633 cm^3
• 极化性: 41.532948 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: 1.82
• LOG S: -2.39
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8