N,N-diethyl-1-{1-[2-(naphthalen-2-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 403211
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc3c(cc2)cccc3)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C24H29N5O2/c1-3-27(4-2)24(31)22-17-29(26-25-22)21-11-13-28(14-12-21)23(30)16-18-9-10-19-7-5-6-8-20(19)15-18/h5-10,15,17,21H,3-4,11-14,16H2,1-2H3
• InChIKey: CEWHFNRPWJYXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[2-(naphthalen-2-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[2-(naphthalen-2-yl)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(2-naphthylacetyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4952056
• LogD (pH = 7.4): 2.4952056
• Log P: 2.4952056
• 摩尔折射率: 132.2098 cm^3
• 极化性: 46.931347 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4