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

• ChemBase编号: 730216
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H30N4O2/c1-29-22-10-8-19(9-11-22)24-20(15-26-27-24)14-25-21-6-4-12-28(17-21)16-18-5-3-7-23(13-18)30-2/h3,5,7-11,13,15,21,25H,4,6,12,14,16-17H2,1-2H3,(H,26,27)
• InChIKey: CIMPGRXENNMVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.529717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06205417
• LogD (pH = 7.4): 1.7223871
• Log P: 3.762194
• 摩尔折射率: 120.5269 cm^3
• 极化性: 47.963116 Å^3
• 极化表面积: 62.41 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: 2
• Log P: 4.05
• LOG S: -2.75
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 6