3-(4-chloro-2-methylbenzoyl)-1-(5-methoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 420404
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H20ClNO4/c1-12-10-14(20)5-6-15(12)18(22)13-4-3-9-21(11-13)19(23)16-7-8-17(24-2)25-16/h5-8,10,13H,3-4,9,11H2,1-2H3
• InChIKey: UJAPIEMDGMNKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(5-methoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(5-methoxyfuran-2-carbonyl)piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(5-methoxy-2-furoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.451414
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.363828
• LogD (pH = 7.4): 3.363828
• Log P: 3.363828
• 摩尔折射率: 94.9282 cm^3
• 极化性: 36.21146 Å^3
• 极化表面积: 59.75 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: 3.64
• LOG S: -4.41
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3