{3-[(3-methoxyphenyl)methyl]-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl}methanol

• ChemBase编号: 863021
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: C(=O)(N1CC(Cc2cc(OC)ccc2)(CO)CCC1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1(CCCCC1)N1CCOCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H38N2O4/c1-30-22-8-5-7-21(17-22)18-24(20-28)9-6-12-26(19-24)23(29)25(10-3-2-4-11-25)27-13-15-31-16-14-27/h5,7-8,17,28H,2-4,6,9-16,18-20H2,1H3
• InChIKey: ZAAQKBORARPMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl}methanol
• 别名: (3-(3-methoxybenzyl)-1-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.0596285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4923698
• LogD (pH = 7.4): 2.744688
• Log P: 2.8507495
• 摩尔折射率: 121.7624 cm^3
• 极化性: 47.854294 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.04
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5