{1-[1-(morpholin-4-yl)cyclohexanecarbonyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 659821
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: C(=O)(N1CC(CCc2ccccc2)(CO)CCC1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1(CCCCC1)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C25H38N2O3/c28-21-24(14-10-22-8-3-1-4-9-22)11-7-15-26(20-24)23(29)25(12-5-2-6-13-25)27-16-18-30-19-17-27/h1,3-4,8-9,28H,2,5-7,10-21H2
• InChIKey: IQUXUKJISCZRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(morpholin-4-yl)cyclohexanecarbonyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(morpholin-4-yl)cyclohexanecarbonyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0946095
• LogD (pH = 7.4): 3.3469281
• Log P: 3.4529896
• 摩尔折射率: 119.9002 cm^3
• 极化性: 47.102737 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6