2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 757739
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(CN(Cc2ccncc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O3/c1-26-20-11-18(12-21(13-20)27-2)15-24-9-8-23(16-19(24)5-10-25)14-17-3-6-22-7-4-17/h3-4,6-7,11-13,19,25H,5,8-10,14-16H2,1-2H3
• InChIKey: AMTHYGGOGBTVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(4-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92673075
• LogD (pH = 7.4): 0.8174762
• Log P: 1.3828452
• 摩尔折射率: 106.8608 cm^3
• 极化性: 41.728348 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -0.32
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6