2-methyl-4-phenyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 530408
• 分子式: C23H22N2O2S
• 平均质量: 390.49798
• 单一同位素质量: 390.14019895
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C23H22N2O2S/c1-16-21(19(11-12-24-16)17-7-3-2-4-8-17)23(27)25-13-5-9-18(15-25)22(26)20-10-6-14-28-20/h2-4,6-8,10-12,14,18H,5,9,13,15H2,1H3
• InChIKey: RBKSONRVZKGBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methyl-4-phenyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyridine
• 别名: {1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidin-3-yl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.248136
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6225145
• LogD (pH = 7.4): 3.7267795
• Log P: 3.7282999
• 摩尔折射率: 111.4355 cm^3
• 极化性: 43.614765 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.45
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4