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

• ChemBase编号: 495690
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2CCCC2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C19H31N5O3/c1-27-13-10-20-19(26)17-14-24(22-21-17)16-8-11-23(12-9-16)18(25)7-6-15-4-2-3-5-15/h14-16H,2-13H2,1H3,(H,20,26)
• InChIKey: GPMKXHHHYUGNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-cyclopentylpropanoyl)-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): 0.98922455
• LogD (pH = 7.4): 0.9892059
• Log P: 0.9892254
• 摩尔折射率: 113.4646 cm^3
• 极化性: 39.06836 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.34
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7