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

• ChemBase编号: 748254
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c1(C(=O)C2CN(C3CCN(CC3)CCC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C22H34N2O3/c1-4-11-23-13-9-18(10-14-23)24-12-5-6-17(16-24)22(25)20-8-7-19(26-2)15-21(20)27-3/h7-8,15,17-18H,4-6,9-14,16H2,1-3H3
• InChIKey: FVOFEORSSMMYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-(1-propylpiperidin-4-yl)piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-(1-propylpiperidin-4-yl)piperidine
• 别名: (2,4-dimethoxyphenyl)(1'-propyl-1,4'-bipiperidin-3-yl)methanone

理论计算性质

JChem

• LogD (pH = 5.5): -1.7579471
• LogD (pH = 7.4): 0.9053663
• Log P: 2.7642205
• 摩尔折射率: 109.6832 cm^3
• 极化性: 42.795647 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.209345
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 3.67
• LOG S: -1.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0