[3-(2-methoxyethyl)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]methanol

• ChemBase编号: 786614
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)C1(c2ccccc2)CCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H31NO3/c1-25-15-13-20(17-23)10-7-14-22(16-20)19(24)21(11-5-6-12-21)18-8-3-2-4-9-18/h2-4,8-9,23H,5-7,10-17H2,1H3
• InChIKey: LLPSLCYXKDNRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[(1-phenylcyclopentyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7393994
• LogD (pH = 7.4): 2.7394009
• Log P: 2.7394009
• 摩尔折射率: 99.5238 cm^3
• 极化性: 39.010403 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6