3-methoxy-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 598660
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)CCOC)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H25NO4/c1-25-11-9-20(23)22-10-3-4-18(14-22)21(24)17-6-5-16-13-19(26-2)8-7-15(16)12-17/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3
• InChIKey: ZRBHLYLIUKQRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: (6-methoxy-2-naphthyl)[1-(3-methoxypropanoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.320993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2950175
• LogD (pH = 7.4): 2.2950177
• Log P: 2.2950177
• 摩尔折射率: 100.3705 cm^3
• 极化性: 39.987865 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.62
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4