1-[(3-methoxyphenyl)methyl]-N-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 580021
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n1(c2c(CNC3CN(Cc4cc(OC)ccc4)CCC3)cc(cc2)C)nccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C24H30N4O/c1-19-9-10-24(28-13-5-11-26-28)21(14-19)16-25-22-7-4-12-27(18-22)17-20-6-3-8-23(15-20)29-2/h3,5-6,8-11,13-15,22,25H,4,7,12,16-18H2,1-2H3
• InChIKey: WNVTUSGTHAFLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.291522
• LogD (pH = 7.4): 1.9950035
• Log P: 4.1818457
• 摩尔折射率: 119.015 cm^3
• 极化性: 46.54275 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.58
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6