1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 337082
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)CCC)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H27NO3/c1-4-7-18(21)20-11-6-9-16(13-20)19(22)15-8-5-10-17(12-15)23-14(2)3/h5,8,10,12,14,16H,4,6-7,9,11,13H2,1-3H3
• InChIKey: QTOVTNZCMIHRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]butan-1-one
• 别名: (1-butyryl-3-piperidinyl)(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.246958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.161137
• LogD (pH = 7.4): 3.161137
• Log P: 3.161137
• 摩尔折射率: 91.1628 cm^3
• 极化性: 35.473824 Å^3
• 极化表面积: 46.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.4
• 极化表面积: 46.61 Å^2