N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 442814
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccc(o1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-12-16(2)22-18(13-15)14-23(4)21(25)20-9-8-19(26-20)17(3)24-10-6-5-7-11-24/h8-9,12-13,17H,5-7,10-11,14H2,1-4H3
• InChIKey: GHARXINAZXZVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16153567
• LogD (pH = 7.4): 1.955538
• Log P: 2.692888
• 摩尔折射率: 103.8679 cm^3
• 极化性: 39.619743 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.62
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5