1-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-3-phenylpropan-1-ol

• ChemBase编号: 848733
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C(CN2CCC(CC2)C(CCc2ccccc2)O)(C)C)CCOCC1
• Canonical SMILES: OC(C1CCN(CC1)CC(N1CCOCC1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H36N2O2/c1-22(2,24-14-16-26-17-15-24)18-23-12-10-20(11-13-23)21(25)9-8-19-6-4-3-5-7-19/h3-7,20-21,25H,8-18H2,1-2H3
• InChIKey: KDHKZPGAHBRSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-3-phenylpropan-1-ol
• IUPAC传统名: 1-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-3-phenylpropan-1-ol
• 别名: 1-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-4-yl]-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.935268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47516915
• LogD (pH = 7.4): 0.7751262
• Log P: 2.9835956
• 摩尔折射率: 108.3198 cm^3
• 极化性: 42.64119 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.4
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7