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

• ChemBase编号: 828751
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: n1(nccc1)c1ccc(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1ccc(cc1)n1cccn1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H36N4O2/c1-32-19-18-30(20-23-8-10-26(11-9-23)31-15-5-14-28-31)21-24-12-16-29(17-13-24)22-25-6-3-4-7-27(25)33-2/h3-11,14-15,24H,12-13,16-22H2,1-2H3
• InChIKey: XPUXONUYQWIJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[4-(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): -2.3713078
• LogD (pH = 7.4): 0.59719837
• Log P: 4.0076942
• 摩尔折射率: 135.3508 cm^3
• 极化性: 52.821674 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: -3.49
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9