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

• ChemBase编号: 379738
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: n1(nccc1)c1cc(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1cccc(c1)n1cccn1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H36N4O2/c1-32-18-17-30(21-24-7-5-9-26(19-24)31-14-6-13-28-31)20-23-11-15-29(16-12-23)22-25-8-3-4-10-27(25)33-2/h3-10,13-14,19,23H,11-12,15-18,20-22H2,1-2H3
• InChIKey: IONBTBFQAKONKA-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-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[3-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.404026
• LogD (pH = 7.4): 0.43054372
• Log P: 4.0076942
• 摩尔折射率: 135.3508 cm^3
• 极化性: 52.82195 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.46
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9