2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 639064
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C22H29N3O2S/c1-16-20-11-19(27-2)3-4-21(20)23-22(16)14-24-7-8-25(18(13-24)5-9-26)12-17-6-10-28-15-17/h3-4,6,10-11,15,18,23,26H,5,7-9,12-14H2,1-2H3
• InChIKey: BNZIGALBYNCOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.890056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46128026
• LogD (pH = 7.4): 2.2356865
• Log P: 3.0708153
• 摩尔折射率: 115.6655 cm^3
• 极化性: 45.734848 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -2.81
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6