1-[4-(3-methoxyphenyl)phenyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 640861
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1[nH]c(cc1C)CNC1CCN(c2ccc(c3cc(OC)ccc3)cc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C23H28N4O/c1-17-14-21(26-25-17)16-24-20-10-12-27(13-11-20)22-8-6-18(7-9-22)19-4-3-5-23(15-19)28-2/h3-9,14-15,20,24H,10-13,16H2,1-2H3,(H,25,26)
• InChIKey: VQXURGYLDKDGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)phenyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3-methoxyphenyl)phenyl]-N-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-(3'-methoxy-4-biphenylyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.6138735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35294977
• LogD (pH = 7.4): 1.9538339
• Log P: 3.2946303
• 摩尔折射率: 115.0114 cm^3
• 极化性: 44.990814 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.25
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6