methyl[(5-phenyl-1H-pyrazol-3-yl)methyl][(3-{[1-(pyridine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 349743
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: n1[nH]c(cc1CN(Cc1cc(OC2CCN(C(=O)c3ccncc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C29H31N5O2/c1-33(21-25-19-28(32-31-25)23-7-3-2-4-8-23)20-22-6-5-9-27(18-22)36-26-12-16-34(17-13-26)29(35)24-10-14-30-15-11-24/h2-11,14-15,18-19,26H,12-13,16-17,20-21H2,1H3,(H,31,32)
• InChIKey: DGKNRQAPMUPNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl][(3-{[1-(pyridine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl][(3-{[1-(pyridine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: 1-{3-[(1-isonicotinoyl-4-piperidinyl)oxy]phenyl}-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.5195265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8071285
• LogD (pH = 7.4): 3.1773908
• Log P: 3.3245292
• 摩尔折射率: 142.0913 cm^3
• 极化性: 55.42767 Å^3
• 极化表面积: 74.35 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: 1
• Log P: 2.84
• LOG S: -5.72
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8