N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 490698
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(Cc2ccccc2)C(CCNC(=O)C2(CCN(CC2)C)O)CCCC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCC1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-23-15-11-21(26,12-16-23)20(25)22-13-10-19-9-5-6-14-24(19)17-18-7-3-2-4-8-18/h2-4,7-8,19,26H,5-6,9-17H2,1H3,(H,22,25)
• InChIKey: IGJYLRBULXPAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.738097
• LogD (pH = 7.4): -1.5210036
• Log P: 1.3443035
• 摩尔折射率: 105.865 cm^3
• 极化性: 41.376667 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
• Acid pKa: 12.73703
• 质子受体: 4