1-{4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 586383
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)C2CN(C3CCN(C(=O)C)CC3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O4/c1-15(24)22-11-8-17(9-12-22)23-10-4-5-16(14-23)21(25)19-7-6-18(26-2)13-20(19)27-3/h6-7,13,16-17H,4-5,8-12,14H2,1-3H3
• InChIKey: PKFLYGPKMPFRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-1,4'-bipiperidin-3-yl)(2,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.209345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5602793
• LogD (pH = 7.4): 0.21342695
• Log P: 1.1117846
• 摩尔折射率: 104.6818 cm^3
• 极化性: 40.640953 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3