N-[3-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-cyclopentylacetamide

• ChemBase编号: 729646
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: n1(ncc(c1)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1)CC1CCCC1
• InChI: InChI=1S/C29H37N5O/c35-29(17-23-7-4-5-8-23)32-27-11-6-12-28(18-27)33-15-13-26(14-16-33)30-19-25-20-31-34(22-25)21-24-9-2-1-3-10-24/h1-3,6,9-12,18,20,22-23,26,30H,4-5,7-8,13-17,19,21H2,(H,32,35)
• InChIKey: GJZHULGQIQRPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-cyclopentylacetamide
• IUPAC传统名: N-[3-(4-{[(1-benzylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-cyclopentylacetamide
• 别名: N-[3-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 14.09306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.590495
• LogD (pH = 7.4): 2.936613
• Log P: 4.6970997
• 摩尔折射率: 154.8109 cm^3
• 极化性: 54.444378 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.68
• LOG S: -7.33
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9