2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 364307
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C26H35N3O3/c1-18-6-5-7-24-19(2)25(27-26(18)24)17-28-9-10-29(21(16-28)8-11-30)15-20-12-22(31-3)14-23(13-20)32-4/h5-7,12-14,21,27,30H,8-11,15-17H2,1-4H3
• InChIKey: XCYDOKBXCACUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.893342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0979681
• LogD (pH = 7.4): 2.8696527
• Log P: 3.6461234
• 摩尔折射率: 130.0641 cm^3
• 极化性: 51.390003 Å^3
• 极化表面积: 60.96 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: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -3.29
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 6