2-cyclopentyl-N-[3-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 526666
• 分子式: C27H34N6O
• 平均质量: 458.59846
• 单一同位素质量: 458.27940974
• SMILES: [nH]1c(nnc1CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1nnc([nH]1)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C27H34N6O/c34-26(17-20-7-4-5-8-20)29-23-11-6-12-24(18-23)33-15-13-22(14-16-33)28-19-25-30-27(32-31-25)21-9-2-1-3-10-21/h1-3,6,9-12,18,20,22,28H,4-5,7-8,13-17,19H2,(H,29,34)(H,30,31,32)
• InChIKey: OKSIXHWSFGSJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.438614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1774983
• LogD (pH = 7.4): 2.8494575
• Log P: 3.2192867
• 摩尔折射率: 148.8945 cm^3
• 极化性: 52.483006 Å^3
• 极化表面积: 85.94 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: 4
• 质子供体: 3
• Log P: 3.71
• LOG S: -6.76
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 8