3-cyclohexyl-1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 375082
• 分子式: C23H33NO4
• 平均质量: 387.51242
• 单一同位素质量: 387.24095854
• SMILES: N1(C(=O)CCC2CCCCC2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C23H33NO4/c1-27-20-12-11-18(15-21(20)28-2)23(26)19-9-6-14-24(16-19)22(25)13-10-17-7-4-3-5-8-17/h11-12,15,17,19H,3-10,13-14,16H2,1-2H3
• InChIKey: DWSRLMAQINEXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
• 别名: [1-(3-cyclohexylpropanoyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.440317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8316503
• LogD (pH = 7.4): 3.8316507
• Log P: 3.8316507
• 摩尔折射率: 109.609 cm^3
• 极化性: 42.791515 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.07
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5