N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 321940
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C27H34N2O2/c30-27(25-9-5-2-6-10-25)29(20-23-15-17-28-18-16-23)19-22-11-13-26(14-12-22)31-21-24-7-3-1-4-8-24/h1,3,11-18,24-25H,2,4-10,19-21H2
• InChIKey: IHOICJHWFSCSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2469296
• LogD (pH = 7.4): 5.354911
• Log P: 5.35653
• 摩尔折射率: 125.8546 cm^3
• 极化性: 48.687046 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: 5.15
• LOG S: -5.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8