N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 427676
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)C1CCCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H32N2O2/c1-19(2)18-28-23-10-8-20(9-11-23)16-26(17-21-12-14-25-15-13-21)24(27)22-6-4-3-5-7-22/h8-15,19,22H,3-7,16-18H2,1-2H3
• InChIKey: HHCJTGWQQFLWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.738871
• LogD (pH = 7.4): 4.8468523
• Log P: 4.8484716
• 摩尔折射率: 112.7372 cm^3
• 极化性: 44.125282 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.76
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7