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

• ChemBase编号: 457204
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(NC(CO)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-5-3-4-6-20(17)15-24-11-9-21(10-12-24)25-13-7-19(8-14-25)22(27)23-18(2)16-26/h3-6,18-19,21,26H,7-16H2,1-2H3,(H,23,27)
• InChIKey: ROUKMVNZMJAYJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.642592
• LogD (pH = 7.4): -1.1574755
• 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: -1.97
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6