N-[2-(dimethylamino)ethyl]-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 761725
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)C)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H28N6O2/c1-14-4-5-16(26-14)12-23-9-6-15(7-10-23)24-13-17(20-21-24)18(25)19-8-11-22(2)3/h4-5,13,15H,6-12H2,1-3H3,(H,19,25)
• InChIKey: PUIHLHBIFNIPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7091465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.008855
• LogD (pH = 7.4): -1.4861686
• Log P: 0.51012844
• 摩尔折射率: 112.5449 cm^3
• 极化性: 38.010345 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.66
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6