1-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 536289
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N(C(=O)C1CCN(CC1)C)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)C1CCN(CC1)C)Cc1ccncc1)C
• InChI: InChI=1S/C24H33N3O2/c1-19(2)18-29-23-6-4-20(5-7-23)16-27(17-21-8-12-25-13-9-21)24(28)22-10-14-26(3)15-11-22/h4-9,12-13,19,22H,10-11,14-18H2,1-3H3
• InChIKey: SOMFORAWCUQRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-(4-isobutoxybenzyl)-1-methyl-N-(4-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.02990041
• LogD (pH = 7.4): 1.816071
• Log P: 3.2215953
• 摩尔折射率: 117.2613 cm^3
• 极化性: 45.64975 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.3
• LOG S: -2.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7