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

• ChemBase编号: 563122
• 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)COc2ccccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)COc1ccccc1
• InChI: InChI=1S/C21H27N5O3/c27-20(15-29-18-7-2-1-3-8-18)26-12-5-4-6-17(26)11-13-25-14-19(23-24-25)21(28)22-16-9-10-16/h1-3,7-8,14,16-17H,4-6,9-13,15H2,(H,22,28)
• InChIKey: SYRYTPYJOLUVKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.84312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6784964
• LogD (pH = 7.4): 1.6784828
• Log P: 1.6784966
• 摩尔折射率: 119.0627 cm^3
• 极化性: 41.261097 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: 1.62
• LOG S: -4.93
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8