3-(5-fluoro-2-methoxybenzoyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 692529
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: c1(C(=O)C2CN(Cc3sc(cc3)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc(s1)C)F
• InChI: InChI=1S/C19H22FNO2S/c1-13-5-7-16(24-13)12-21-9-3-4-14(11-21)19(22)17-10-15(20)6-8-18(17)23-2/h5-8,10,14H,3-4,9,11-12H2,1-2H3
• InChIKey: DRYXWGKXHUPKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.763082
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.898604
• LogD (pH = 7.4): 3.6696067
• Log P: 4.441673
• 摩尔折射率: 95.2715 cm^3
• 极化性: 36.261066 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4