N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide

• ChemBase编号: 579716
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(21(26)17-24-13-9-20(25)10-14-24)15-19-7-11-23(12-8-19)16-18-5-3-2-4-6-18/h2-6,19-20,25H,7-17H2,1H3
• InChIKey: ZAFYWILFDRIMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-2-(4-hydroxy-1-piperidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.179248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1755085
• LogD (pH = 7.4): -1.0207956
• Log P: 0.8385019
• 摩尔折射率: 106.2943 cm^3
• 极化性: 41.37667 Å^3
• 极化表面积: 47.02 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: 0.96
• LOG S: -2.64
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6