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

• ChemBase编号: 529761
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(cc(cc2)C)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C23H37N3O2/c1-18-6-7-20(19(2)15-18)16-25-12-8-22(9-13-25)26-11-4-5-21(17-26)23(27)24-10-14-28-3/h6-7,15,21-22H,4-5,8-14,16-17H2,1-3H3,(H,24,27)
• InChIKey: OXKGTDKENXZWSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.913837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7900429
• LogD (pH = 7.4): -0.46855256
• Log P: 2.5670676
• 摩尔折射率: 116.1245 cm^3
• 极化性: 44.981216 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7