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

• ChemBase编号: 641213
• 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)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCCCC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-23(14-17-13-16-7-3-4-8-19(16)27-17)20(26)18-15-25(22-21-18)12-11-24-9-5-2-6-10-24/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3
• InChIKey: CNRTZMHMAKWWNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6261417
• LogD (pH = 7.4): 1.1083299
• Log P: 2.3167887
• 摩尔折射率: 115.5113 cm^3
• 极化性: 39.626648 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 2.01
• LOG S: -2.53
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6