N-(2-hydroxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 658428
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC(O)C)CC1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C22H35N3O2/c1-17-5-3-4-6-20(17)16-24-11-9-21(10-12-24)25-13-7-19(8-14-25)22(27)23-15-18(2)26/h3-6,18-19,21,26H,7-16H2,1-2H3,(H,23,27)
• InChIKey: DOQCYPOUYZKWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2-hydroxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-hydroxypropyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.173461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.642592
• LogD (pH = 7.4): -1.1574756
• Log P: 1.6711872
• 摩尔折射率: 110.9049 cm^3
• 极化性: 43.14221 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: 1.0
• LOG S: -2.16
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6