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

• ChemBase编号: 742918
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-25-14-10-20(16-23)9-6-13-22(15-20)19(24)17-7-2-3-8-18(17)21-11-4-5-12-21/h2-3,7-8,23H,4-6,9-16H2,1H3
• InChIKey: RGZMMVXQSRLPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[2-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7481856
• LogD (pH = 7.4): 1.7486588
• Log P: 1.7486647
• 摩尔折射率: 100.9667 cm^3
• 极化性: 38.096676 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: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6