3-(2,4-dimethoxybenzoyl)-1-(1-ethylpiperidin-4-yl)piperidine

• ChemBase编号: 545330
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(C(=O)C2CN(C3CCN(CC3)CC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C21H32N2O3/c1-4-22-12-9-17(10-13-22)23-11-5-6-16(15-23)21(24)19-8-7-18(25-2)14-20(19)26-3/h7-8,14,16-17H,4-6,9-13,15H2,1-3H3
• InChIKey: DMZQLZAKKRSSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-(1-ethylpiperidin-4-yl)piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-(1-ethylpiperidin-4-yl)piperidine
• 别名: (2,4-dimethoxyphenyl)(1'-ethyl-1,4'-bipiperidin-3-yl)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): -2.072471
• LogD (pH = 7.4): 0.55220515
• Log P: 2.2416983
• 摩尔折射率: 105.1592 cm^3
• 极化性: 40.952812 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -1.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3