1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 515114
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)COC)CCC2)c(ccs1)C
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H23NO3S/c1-13-7-9-23-18(13)17(20)14-4-3-8-19(10-14)11-15-5-6-16(22-15)12-21-2/h5-7,9,14H,3-4,8,10-12H2,1-2H3
• InChIKey: BEGRUZUZUIJRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.577435
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3306613
• LogD (pH = 7.4): 2.9021027
• Log P: 3.180227
• 摩尔折射率: 92.4123 cm^3
• 极化性: 35.33206 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.78
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5