1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 484308
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(Nc2ccccc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-28-23-11-10-19(15-20(23)17-27-14-6-12-24-27)16-26-13-5-9-22(18-26)25-21-7-3-2-4-8-21/h2-4,6-8,10-12,14-15,22,25H,5,9,13,16-18H2,1H3
• InChIKey: PLLUOVDTZVYLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-N-phenylpiperidin-3-amine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70736027
• LogD (pH = 7.4): 2.442351
• Log P: 3.649368
• 摩尔折射率: 126.0739 cm^3
• 极化性: 43.60661 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.77
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6