2-{4-[(1-ethyl-1H-indol-3-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 839079
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C25H40N4O/c1-4-27-18-21(24-7-5-6-8-25(24)27)17-26-14-15-29(23(19-26)11-16-30)22-9-12-28(13-10-22)20(2)3/h5-8,18,20,22-23,30H,4,9-17,19H2,1-3H3
• InChIKey: GOTONOCSYXZXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-indol-3-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylindol-3-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-indol-3-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5842729
• LogD (pH = 7.4): -0.6018199
• Log P: 2.6708221
• 摩尔折射率: 126.829 cm^3
• 极化性: 50.56918 Å^3
• 极化表面积: 34.88 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -2.4
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5