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

• ChemBase编号: 506566
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1oc(cc1)C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C20H31N5O3/c1-15(19-5-4-16(2)28-19)6-10-24-11-7-17(8-12-24)25-14-18(22-23-25)20(26)21-9-13-27-3/h4-5,14-15,17H,6-13H2,1-3H3,(H,21,26)
• InChIKey: MWISPJXETGWURX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.735168
• LogD (pH = 7.4): -0.08053703
• Log P: 1.3868036
• 摩尔折射率: 119.5509 cm^3
• 极化性: 40.797245 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.58
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8