1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 749104
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCCC2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C18H29N5O3/c1-26-11-8-19-18(25)16-13-23(21-20-16)15-6-9-22(10-7-15)17(24)12-14-4-2-3-5-14/h13-15H,2-12H2,1H3,(H,19,25)
• InChIKey: GGOOPLVKJAUPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(cyclopentylacetyl)-4-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5446556
• LogD (pH = 7.4): 0.5446372
• Log P: 0.5446567
• 摩尔折射率: 108.8636 cm^3
• 极化性: 37.236626 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.15
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6