{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 527179
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1C)CCC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H40N4O/c1-4-11-30-21(2)25(17-27-30)20-28(13-14-31-3)18-22-8-7-12-29(19-22)26-15-23-9-5-6-10-24(23)16-26/h5-6,9-10,17,22,26H,4,7-8,11-16,18-20H2,1-3H3
• InChIKey: KNEUWWJXHVRGKI-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-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0570105
• LogD (pH = 7.4): 1.2194184
• Log P: 4.0161724
• 摩尔折射率: 141.4876 cm^3
• 极化性: 50.02741 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.41
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7