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

• ChemBase编号: 325056
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3cc(NC(=O)CC4CCCC4)ccc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1)n1cccn1)CC1CCCC1
• InChI: InChI=1S/C28H35N5O/c34-28(19-22-6-1-2-7-22)31-25-9-4-10-26(20-25)32-16-12-24(13-17-32)29-21-23-8-3-11-27(18-23)33-15-5-14-30-33/h3-5,8-11,14-15,18,20,22,24,29H,1-2,6-7,12-13,16-17,19,21H2,(H,31,34)
• InChIKey: WTXHGSQJCCRBLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0930805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4166998
• LogD (pH = 7.4): 2.223949
• Log P: 4.6305847
• 摩尔折射率: 139.6566 cm^3
• 极化性: 53.37145 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 4.85
• LOG S: -7.25
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8