N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-(thiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 676605
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)C(N1CCCCC1)C)Cc1cscc1
• InChI: InChI=1S/C18H24N2O2S/c1-14(20-9-4-3-5-10-20)16-6-7-17(22-16)18(21)19(2)12-15-8-11-23-13-15/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3
• InChIKey: UUQRQUPYSJUFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-5-(1-piperidin-1-ylethyl)-N-(3-thienylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.46689954
• LogD (pH = 7.4): 2.2342737
• Log P: 2.964739
• 摩尔折射率: 94.0201 cm^3
• 极化性: 35.64732 Å^3
• 极化表面积: 36.69 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: 2.74
• LOG S: -3.96
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5