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

• ChemBase编号: 695908
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C24H38N4O/c1-18(2)27-11-8-20(9-12-27)28-14-13-26(16-21(28)10-15-29)17-24-19(3)22-6-4-5-7-23(22)25-24/h4-7,18,20-21,25,29H,8-17H2,1-3H3
• InChIKey: MGSQTOUIPKQINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3405943
• LogD (pH = 7.4): -0.3295389
• Log P: 2.5237606
• 摩尔折射率: 122.1024 cm^3
• 极化性: 48.72641 Å^3
• 极化表面积: 45.74 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: 3.33
• LOG S: -2.08
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5