4-ethyl-5-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 418353
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N3OS/c1-4-18-15(2)25-14-19(18)20(24)23(13-16-5-9-21-10-6-16)17-7-11-22(3)12-8-17/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3
• InChIKey: REJMXJYTDDPLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-5-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• 别名: 4-ethyl-5-methyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2843198
• LogD (pH = 7.4): 2.1498196
• Log P: 3.189138
• 摩尔折射率: 104.6409 cm^3
• 极化性: 39.561356 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5