3-(6-methoxynaphthalene-2-carbonyl)-1-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 725766
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C23H30N2O2/c1-24-12-9-21(10-13-24)25-11-3-4-20(16-25)23(26)19-6-5-18-15-22(27-2)8-7-17(18)14-19/h5-8,14-15,20-21H,3-4,9-13,16H2,1-2H3
• InChIKey: JZQWKURKZYIBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1-methylpiperidin-4-yl)piperidine
• 别名: (6-methoxy-2-naphthyl)(1'-methyl-1,4'-bipiperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 16.421862
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3046684
• LogD (pH = 7.4): 1.0360453
• Log P: 3.0320382
• 摩尔折射率: 110.3976 cm^3
• 极化性: 44.153492 Å^3
• 极化表面积: 32.78 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: 3.38
• LOG S: -2.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3