5-acetyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 663603
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)sc(cc1)C(=O)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc(s1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2S/c1-14(23)17-3-4-18(25-17)19(24)22(13-15-5-9-20-10-6-15)16-7-11-21(2)12-8-16/h3-6,9-10,16H,7-8,11-13H2,1-2H3
• InChIKey: HBEUPHYAJNOIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.6846075
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8245336
• LogD (pH = 7.4): 0.96609396
• Log P: 1.4078134
• 摩尔折射率: 99.9134 cm^3
• 极化性: 37.97044 Å^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.58