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

• ChemBase编号: 679985
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)Oc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-16(30-19-9-3-2-4-10-19)22(29)26-13-11-18(12-14-26)27-15-20(24-25-27)21(28)23-17-7-5-6-8-17/h2-4,9-10,15-18H,5-8,11-14H2,1H3,(H,23,28)
• InChIKey: DIBSCCSNFSMGDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1744666
• LogD (pH = 7.4): 2.1744528
• Log P: 2.1744668
• 摩尔折射率: 123.513 cm^3
• 极化性: 43.095905 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.89
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6