2-(cyclohex-1-en-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 472649
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N1(C(=O)CC2=CCCCC2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H31NO3/c1-16-12-20(13-17(2)23(16)27-3)22(26)19-10-7-11-24(15-19)21(25)14-18-8-5-4-6-9-18/h8,12-13,19H,4-7,9-11,14-15H2,1-3H3
• InChIKey: RCTNKFGCXJBWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
• 别名: [1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.631577
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.166016
• LogD (pH = 7.4): 4.1660166
• Log P: 4.1660166
• 摩尔折射率: 109.4772 cm^3
• 极化性: 41.71876 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.06
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4