(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 847980
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]nc1c1ccccc1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H36N4O2/c1-32-17-16-31(21-25-18-28-29-27(25)23-8-4-3-5-9-23)19-22-12-14-30(15-13-22)20-24-10-6-7-11-26(24)33-2/h3-11,18,22H,12-17,19-21H2,1-2H3,(H,28,29)
• InChIKey: WIBUSJVUNAXXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.475446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0924304
• LogD (pH = 7.4): 0.95754635
• Log P: 4.2591352
• 摩尔折射率: 135.4407 cm^3
• 极化性: 53.521046 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.62
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9