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

• ChemBase编号: 526537
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CCCN(C)C)CCO)CC1
• Canonical SMILES: OCCN(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C22H37N3O/c1-23(2)10-5-11-24(14-15-26)18-19-8-12-25(13-9-19)22-16-20-6-3-4-7-21(20)17-22/h3-4,6-7,19,22,26H,5,8-18H2,1-2H3
• InChIKey: DPPOOUGMJCBJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]amino)ethan-1-ol
• IUPAC传统名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]amino)ethanol
• 别名: 2-{{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}[3-(dimethylamino)propyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.593318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.745309
• LogD (pH = 7.4): -3.1803446
• Log P: 2.1788685
• 摩尔折射率: 111.7814 cm^3
• 极化性: 43.414692 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -1.4
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8