(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine

• ChemBase编号: 524272
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1n[nH]c(c1)CC(C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H40N4O2/c1-20(2)15-23-16-24(27-26-23)19-29(13-14-30-3)17-21-9-11-28(12-10-21)18-22-7-5-6-8-25(22)31-4/h5-8,16,20-21H,9-15,17-19H2,1-4H3,(H,26,27)
• InChIKey: OWWMDUYMJCYHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• 别名: N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.354635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3236793
• LogD (pH = 7.4): 2.0405283
• Log P: 3.761203
• 摩尔折射率: 128.9776 cm^3
• 极化性: 49.813725 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -3.52
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9