1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 502061
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C24H29NO4/c1-17-15-20(28-2)11-12-21(17)24(27)19-8-6-14-25(16-19)23(26)13-10-18-7-4-5-9-22(18)29-3/h4-5,7,9,11-12,15,19H,6,8,10,13-14,16H2,1-3H3
• InChIKey: DXSCWYNENUGODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (4-methoxy-2-methylphenyl){1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.679876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8773081
• LogD (pH = 7.4): 3.8773084
• Log P: 3.8773084
• 摩尔折射率: 113.5948 cm^3
• 极化性: 43.825844 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: 4.05
• LOG S: -4.19
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5