3-(3-chlorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 502572
• 分子式: C18H18ClNO2S
• 平均质量: 347.85902
• 单一同位素质量: 347.0746775
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H18ClNO2S/c1-12-7-9-23-17(12)18(22)20-8-3-5-14(11-20)16(21)13-4-2-6-15(19)10-13/h2,4,6-7,9-10,14H,3,5,8,11H2,1H3
• InChIKey: CKAIVXOLDVJNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (3-chlorophenyl){1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.23973
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.284843
• LogD (pH = 7.4): 4.284843
• Log P: 4.284843
• 摩尔折射率: 93.7107 cm^3
• 极化性: 35.44538 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.98
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3