1-{4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 343779
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(C(=O)C2CN(C3CCN(C(=O)C)CC3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N2O3/c1-15-12-19(13-16(2)22(15)27-4)21(26)18-6-5-9-24(14-18)20-7-10-23(11-8-20)17(3)25/h12-13,18,20H,5-11,14H2,1-4H3
• InChIKey: WAVGKTKBQNHYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-1,4'-bipiperidin-3-yl)(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.73257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6517455
• LogD (pH = 7.4): 1.0812184
• Log P: 2.2962985
• 摩尔折射率: 108.301 cm^3
• 极化性: 41.64464 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3