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

• ChemBase编号: 606782
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C22H33N3O2/c1-16-20-13-19(27-2)7-8-21(20)23-22(16)15-24-10-11-25(17-5-3-4-6-17)18(14-24)9-12-26/h7-8,13,17-18,23,26H,3-6,9-12,14-15H2,1-2H3
• InChIKey: FPCBCIMQNWXGRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3856521
• LogD (pH = 7.4): 1.0794235
• Log P: 2.920602
• 摩尔折射率: 110.3603 cm^3
• 极化性: 44.152935 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -2.5
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 5