1-(1-benzylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 748398
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CCO)C)CN(C2CCN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(14-15-25)21(26)19-8-5-11-24(17-19)20-9-12-23(13-10-20)16-18-6-3-2-4-7-18/h2-4,6-7,19-20,25H,5,8-17H2,1H3
• InChIKey: XDKZPIGZKZFQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1'-benzyl-N-(2-hydroxyethyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0773654
• LogD (pH = 7.4): -1.828239
• Log P: 1.1207743
• 摩尔折射率: 106.1876 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: 1.61
• LOG S: -3.2
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6