2-cyclopentyl-N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 548975
• 分子式: C27H34N6O
• 平均质量: 458.59846
• 单一同位素质量: 458.27940974
• SMILES: n1(nc(cn1)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C27H34N6O/c34-27(17-21-7-4-5-8-21)30-23-9-6-12-26(18-23)32-15-13-22(14-16-32)28-19-24-20-29-33(31-24)25-10-2-1-3-11-25/h1-3,6,9-12,18,20-22,28H,4-5,7-8,13-17,19H2,(H,30,34)
• InChIKey: RQHNXYHDJHGDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5016558
• LogD (pH = 7.4): 3.277104
• Log P: 3.9781
• 摩尔折射率: 148.3823 cm^3
• 极化性: 52.4624 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 4.89
• LOG S: -6.93
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8