{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine

• ChemBase编号: 817162
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1n[nH]c(c1)CC(C)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H40N4O/c1-20(2)13-24-16-25(28-27-24)19-29(11-12-31-3)17-21-7-6-10-30(18-21)26-14-22-8-4-5-9-23(22)15-26/h4-5,8-9,16,20-21,26H,6-7,10-15,17-19H2,1-3H3,(H,27,28)
• InChIKey: BQUKZNYDUAGIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• Acid pKa: 14.354654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.078706324
• LogD (pH = 7.4): 1.73978
• Log P: 4.3487477
• 摩尔折射率: 130.1504 cm^3
• 极化性: 50.110237 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.16
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8