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

• ChemBase编号: 411315
• 分子式: C26H41N5
• 平均质量: 423.63724
• 单一同位素质量: 423.33619634
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CCCN(C)C)CCCn2nccc2)CC1
• Canonical SMILES: CN(CCCN(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCn1cccn1)C
• InChI: InChI=1S/C26H41N5/c1-28(2)13-6-14-29(15-7-17-31-16-5-12-27-31)22-23-10-18-30(19-11-23)26-20-24-8-3-4-9-25(24)21-26/h3-5,8-9,12,16,23,26H,6-7,10-11,13-15,17-22H2,1-2H3
• InChIKey: QYZQAOMDXKORLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl][3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl][3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N',N'-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.139887
• LogD (pH = 7.4): -3.0665116
• Log P: 3.1585112
• 摩尔折射率: 143.3469 cm^3
• 极化性: 50.969204 Å^3
• 极化表面积: 27.54 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.99
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 10