5-[1-(1-benzothiophene-2-carbonyl)piperidin-2-yl]-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 600334
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: c1(C(=O)N2C(C3=CCCN(C3)C)CCCC2)sc2c(c1)cccc2
• Canonical SMILES: CN1CCC=C(C1)C1CCCCN1C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C20H24N2OS/c1-21-11-6-8-16(14-21)17-9-4-5-12-22(17)20(23)19-13-15-7-2-3-10-18(15)24-19/h2-3,7-8,10,13,17H,4-6,9,11-12,14H2,1H3
• InChIKey: HHKWVUWLUWFRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzothiophene-2-carbonyl)piperidin-2-yl]-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-2-yl]-1-methyl-5,6-dihydro-2H-pyridine
• 别名: 5-[1-(1-benzothien-2-ylcarbonyl)piperidin-2-yl]-1-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.73104626
• LogD (pH = 7.4): 2.498042
• Log P: 3.5055242
• 摩尔折射率: 100.7543 cm^3
• 极化性: 39.448517 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2