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

• ChemBase编号: 314701
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2[nH]nc(c2)C)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1[nH]nc(c1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N4O/c1-18-12-22(25-24-18)17-26(10-11-28-2)15-19-6-5-9-27(16-19)23-13-20-7-3-4-8-21(20)14-23/h3-4,7-8,12,19,23H,5-6,9-11,13-17H2,1-2H3,(H,24,25)
• InChIKey: MAHBOUIDZHUHMY-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)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(3-methyl-1H-pyrazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.609153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7259337
• LogD (pH = 7.4): 0.14334501
• Log P: 2.864976
• 摩尔折射率: 116.3183 cm^3
• 极化性: 44.574905 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.75
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7