3-[3-(propan-2-yloxy)benzoyl]-1-(1-propylpiperidin-4-yl)piperidine

• ChemBase编号: 710099
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C23H36N2O2/c1-4-12-24-14-10-21(11-15-24)25-13-6-8-20(17-25)23(26)19-7-5-9-22(16-19)27-18(2)3/h5,7,9,16,18,20-21H,4,6,8,10-15,17H2,1-3H3
• InChIKey: YIDKAGBKJQLYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yloxy)benzoyl]-1-(1-propylpiperidin-4-yl)piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-(1-propylpiperidin-4-yl)piperidine
• 别名: (3-isopropoxyphenyl)(1'-propyl-1,4'-bipiperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 16.347809
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98890066
• LogD (pH = 7.4): 1.6835209
• Log P: 3.6952748
• 摩尔折射率: 112.3874 cm^3
• 极化性: 43.97616 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4