4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol

• ChemBase编号: 455248
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: c1(c(cc(cc1OC)CN1CCN(CC1)CCCCO)OC)OC
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H30N2O4/c1-22-16-12-15(13-17(23-2)18(16)24-3)14-20-9-7-19(8-10-20)6-4-5-11-21/h12-13,21H,4-11,14H2,1-3H3
• InChIKey: BXCMWJKINPGWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol
• IUPAC传统名: 4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol
• 别名: 4-[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]-1-butanol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5752063
• LogD (pH = 7.4): 0.19422655
• Log P: 1.1759688
• 摩尔折射率: 95.8427 cm^3
• 极化性: 37.39976 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -0.71
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6