3-(3-methylthiophene-2-carbonyl)-1-(3-phenylprop-2-yn-1-yl)piperidine

• ChemBase编号: 507382
• 分子式: C20H21NOS
• 平均质量: 323.45184
• 单一同位素质量: 323.1343853
• SMILES: c1(C(=O)C2CN(CC#Cc3ccccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21NOS/c1-16-11-14-23-20(16)19(22)18-10-6-13-21(15-18)12-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,14,18H,6,10,12-13,15H2,1H3
• InChIKey: HELTVEZBHZAWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophene-2-carbonyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• IUPAC传统名: 3-(3-methylthiophene-2-carbonyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• 别名: (3-methyl-2-thienyl)[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.570827
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3980498
• LogD (pH = 7.4): 4.6821256
• Log P: 4.7980466
• 摩尔折射率: 94.2087 cm^3
• 极化性: 36.671177 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.36
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5