N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 363623
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C26H34N2O2/c29-26(22-8-2-1-3-9-22)28(24-11-4-5-12-24)20-21-13-15-25(16-14-21)30-19-17-23-10-6-7-18-27-23/h6-7,10,13-16,18,22,24H,1-5,8-9,11-12,17,19-20H2
• InChIKey: SLPQHBHOCDOFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide
• 别名: N-cyclopentyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0893946
• LogD (pH = 7.4): 5.2743454
• Log P: 5.277355
• 摩尔折射率: 119.5834 cm^3
• 极化性: 47.005283 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.51
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8