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

• ChemBase编号: 468925
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1[nH]c(cc1C)CNC1CCN(c2cc(c3cc(ccc3)C)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C23H28N4/c1-17-5-3-6-19(13-17)20-7-4-8-23(15-20)27-11-9-21(10-12-27)24-16-22-14-18(2)25-26-22/h3-8,13-15,21,24H,9-12,16H2,1-2H3,(H,25,26)
• InChIKey: BSPXPMJAOIAPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-[3-(3-methylphenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-1-[3-(3-methylphenyl)phenyl]piperidin-4-amine
• 别名: 1-(3'-methyl-3-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0104938
• LogD (pH = 7.4): 2.624711
• Log P: 3.965723
• 摩尔折射率: 113.5894 cm^3
• 极化性: 44.28358 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.44
• LOG S: -4.61
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5