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

• ChemBase编号: 730983
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)CC1CCCC1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)CC1CCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H32N2O2/c1-19(2)18-28-23-9-7-21(8-10-23)16-26(17-22-11-13-25-14-12-22)24(27)15-20-5-3-4-6-20/h7-14,19-20H,3-6,15-18H2,1-2H3
• InChIKey: RHFIBOGXGHBDMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.482904
• LogD (pH = 7.4): 4.590885
• Log P: 4.5925045
• 摩尔折射率: 112.7113 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8