N-{4-[4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide

• ChemBase编号: 756880
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: n1(nccc1)c1ccc(CNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)cc1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H33N5O/c33-27(22-4-1-2-5-22)30-24-8-12-25(13-9-24)31-18-14-23(15-19-31)28-20-21-6-10-26(11-7-21)32-17-3-16-29-32/h3,6-13,16-17,22-23,28H,1-2,4-5,14-15,18-20H2,(H,30,33)
• InChIKey: ADAVRCMNWQDTKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2346439
• LogD (pH = 7.4): 2.140794
• Log P: 4.441983
• 摩尔折射率: 135.0815 cm^3
• 极化性: 51.524826 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.575063

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.89
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7