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

• ChemBase编号: 702742
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1)COc1ccccc1
• InChI: InChI=1S/C29H31N5O2/c35-29(22-36-28-8-2-1-3-9-28)32-25-10-12-26(13-11-25)33-18-14-24(15-19-33)30-21-23-6-4-7-27(20-23)34-17-5-16-31-34/h1-13,16-17,20,24,30H,14-15,18-19,21-22H2,(H,32,35)
• InChIKey: HPXFKOFYSQZJNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.98
• 极化表面积: 71.42 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.789674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0734954
• LogD (pH = 7.4): 1.883284
• Log P: 4.289953
• 摩尔折射率: 144.4424 cm^3
• 极化性: 55.15533 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 9