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

• ChemBase编号: 448690
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(NC1CCCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NC1CCCCC1
• InChI: InChI=1S/C25H39N3O/c1-20-7-5-6-8-22(20)19-27-15-13-24(14-16-27)28-17-11-21(12-18-28)25(29)26-23-9-3-2-4-10-23/h5-8,21,23-24H,2-4,9-19H2,1H3,(H,26,29)
• InChIKey: FTBAFWMYSTWYBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5697945
• LogD (pH = 7.4): 0.91532195
• Log P: 3.7439847
• 摩尔折射率: 121.208 cm^3
• 极化性: 47.341595 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.7
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5