2-(2-chloro-4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 478658
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C1(CN(Cc2cc(c(OCC(=O)N)cc2)Cl)CC1)(CN1CCCCC1)O
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H28ClN3O3/c20-16-10-15(4-5-17(16)26-12-18(21)24)11-23-9-6-19(25,14-23)13-22-7-2-1-3-8-22/h4-5,10,25H,1-3,6-9,11-14H2,(H2,21,24)
• InChIKey: JOPITCBIBSGTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.853591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1339526
• LogD (pH = 7.4): -1.3406737
• Log P: 1.0829359
• 摩尔折射率: 102.6851 cm^3
• 极化性: 40.26848 Å^3
• 极化表面积: 79.03 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.29
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 7