3-[1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 348466
• 分子式: C19H18Cl2N2O2
• 平均质量: 377.26442
• 单一同位素质量: 376.07453319
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H18Cl2N2O2/c1-12-16(20)8-15(9-17(12)21)19(25)23-7-3-5-14(11-23)18(24)13-4-2-6-22-10-13/h2,4,6,8-10,14H,3,5,7,11H2,1H3
• InChIKey: KHHIUZSHZNYNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 3-[1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonyl]pyridine
• 别名: [1-(3,5-dichloro-4-methylbenzoyl)-3-piperidinyl](3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.843918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7508023
• LogD (pH = 7.4): 3.7582378
• Log P: 3.7583337
• 摩尔折射率: 99.4687 cm^3
• 极化性: 37.772602 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.71
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3