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

• ChemBase编号: 318193
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: N1(C(=O)CCCc2ccccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C24H29NO4/c1-28-21-14-13-19(16-22(21)29-2)24(27)20-11-7-15-25(17-20)23(26)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,13-14,16,20H,6-7,10-12,15,17H2,1-2H3
• InChIKey: REYLYQKFHRREAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.8084555
• Log P: 3.8084555
• 摩尔折射率: 113.1546 cm^3
• 极化性: 43.90444 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.440317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8084555

Provided by Chembridge

• Log P: 3.69
• LOG S: -4.19
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0