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

• ChemBase编号: 625044
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3ccc(n4nccc4)cc3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C29H31N5O2/c1-36-28-9-3-2-8-27(28)29(35)32-24-6-4-7-26(20-24)33-18-14-23(15-19-33)30-21-22-10-12-25(13-11-22)34-17-5-16-31-34/h2-13,16-17,20,23,30H,14-15,18-19,21H2,1H3,(H,32,35)
• InChIKey: SJYZKLXAKLTEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2652797
• LogD (pH = 7.4): 2.1684039
• Log P: 4.469553
• 摩尔折射率: 145.614 cm^3
• 极化性: 55.131935 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 4.38
• LOG S: -6.88
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7