4-{4-[1-(piperidin-1-yl)ethyl]phenyl}thiophene-2-carboxamide

• ChemBase编号: 720429
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(cc(cs1)c1ccc(C(N2CCCCC2)C)cc1)C(=O)N
• Canonical SMILES: CC(c1ccc(cc1)c1csc(c1)C(=O)N)N1CCCCC1
• InChI: InChI=1S/C18H22N2OS/c1-13(20-9-3-2-4-10-20)14-5-7-15(8-6-14)16-11-17(18(19)21)22-12-16/h5-8,11-13H,2-4,9-10H2,1H3,(H2,19,21)
• InChIKey: SEIXABJTXFNIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(piperidin-1-yl)ethyl]phenyl}thiophene-2-carboxamide
• IUPAC传统名: 4-{4-[1-(piperidin-1-yl)ethyl]phenyl}thiophene-2-carboxamide
• 别名: 4-[4-(1-piperidin-1-ylethyl)phenyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.799254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16151763
• LogD (pH = 7.4): 1.2657669
• Log P: 3.5923307
• 摩尔折射率: 92.266 cm^3
• 极化性: 36.476887 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.19
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4