2-[4-({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)-1-(propan-2-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 356889
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)CN(CC)CC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)CN(CC)CC)OC
• InChI: InChI=1S/C22H39N3O2/c1-6-23(7-2)16-20-14-19(8-9-22(20)27-5)15-24-11-12-25(18(3)4)21(17-24)10-13-26/h8-9,14,18,21,26H,6-7,10-13,15-17H2,1-5H3
• InChIKey: HQKLKTLCLDBSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)-1-(propan-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)-1-isopropylpiperazin-2-yl]ethanol
• 别名: 2-(4-{3-[(diethylamino)methyl]-4-methoxybenzyl}-1-isopropyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5814219
• LogD (pH = 7.4): -0.18728645
• Log P: 2.4621112
• 摩尔折射率: 115.1492 cm^3
• 极化性: 44.953117 Å^3
• 极化表面积: 39.18 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: 1
• Log P: 3.64
• LOG S: -0.08
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5