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

• ChemBase编号: 733298
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: C(=O)(NC(COC)CC)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)CC
• InChI: InChI=1S/C24H39N3O2/c1-4-22(18-29-3)25-24(28)20-9-15-27(16-10-20)23-11-13-26(14-12-23)17-21-8-6-5-7-19(21)2/h5-8,20,22-23H,4,9-18H2,1-3H3,(H,25,28)
• InChIKey: HOULBRPQMNZPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.809947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.476943
• LogD (pH = 7.4): 0.008173371
• Log P: 2.836836
• 摩尔折射率: 120.1801 cm^3
• 极化性: 46.903828 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6