1-{1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 856913
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cc(c(cc2)O)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C22H35N3O3/c1-17-14-18(5-6-21(17)26)15-24-11-7-20(8-12-24)25-10-3-4-19(16-25)22(27)23-9-13-28-2/h5-6,14,19-20,26H,3-4,7-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: OWOOKVXBPYOVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(4-hydroxy-3-methylbenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.664453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1713984
• LogD (pH = 7.4): -1.0597017
• Log P: 0.9910485
• 摩尔折射率: 113.0642 cm^3
• 极化性: 43.81364 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.74
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7