2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 414858
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(NC(c1ccc(cc1)C)C)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: CC(c1ccc(cc1)C)NC(=O)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-5-7-19(8-6-17)18(2)22-20(25)15-23-13-9-21(26,10-14-23)16-24-11-3-4-12-24/h5-8,18,26H,3-4,9-16H2,1-2H3,(H,22,25)
• InChIKey: PSERXMWHNXWPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.120901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4172812
• LogD (pH = 7.4): -1.2719648
• Log P: 1.405626
• 摩尔折射率: 106.0382 cm^3
• 极化性: 41.29797 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6