N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 460255
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2ccc(cc2)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O3/c1-29-18-9-5-15(6-10-18)21(28)26-12-3-2-4-17(26)11-13-25-14-19(23-24-25)20(27)22-16-7-8-16/h5-6,9-10,14,16-17H,2-4,7-8,11-13H2,1H3,(H,22,27)
• InChIKey: QLORHFLIRLHMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{2-[1-(4-methoxybenzoyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8580956
• LogD (pH = 7.4): 1.8580823
• Log P: 1.8580962
• 摩尔折射率: 120.2343 cm^3
• 极化性: 41.04757 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: 1.4
• LOG S: -4.97
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6