N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 515939
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H27N5O2/c26-20(21-14-19-17-7-3-2-6-16(17)8-13-27-19)18-15-25(23-22-18)12-11-24-9-4-1-5-10-24/h2-3,6-7,15,19H,1,4-5,8-14H2,(H,21,26)
• InChIKey: UGQRIJFOOQZESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8173558
• LogD (pH = 7.4): 0.9168091
• Log P: 2.1265604
• 摩尔折射率: 115.7185 cm^3
• 极化性: 39.5613 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6