2-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 705089
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C17H20N2O2S/c1-12-11-15(21-2)16(22-12)17(20)19-10-6-4-8-14(19)13-7-3-5-9-18-13/h3,5,7,9,11,14H,4,6,8,10H2,1-2H3
• InChIKey: JEHNLNJUUDNMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-2-yl]pyridine
• 别名: 2-{1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3086414
• LogD (pH = 7.4): 3.3227215
• Log P: 3.322904
• 摩尔折射率: 87.16 cm^3
• 极化性: 33.28596 Å^3
• 极化表面积: 42.43 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: 2.57
• LOG S: -2.4
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3