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

• ChemBase编号: 539596
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(CC1)C1CCN(CC1)C)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)28-17-20(23-6-4-5-7-24(23)28)16-26-13-14-27(22(18-26)10-15-29)21-8-11-25(3)12-9-21/h4-7,17,19,21-22,29H,8-16,18H2,1-3H3
• InChIKey: PVTDDJFDXCTTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropylindol-3-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-1H-indol-3-yl)methyl]-1-(1-methyl-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): -3.618356
• LogD (pH = 7.4): -0.43741766
• Log P: 2.3140142
• 摩尔折射率: 122.0804 cm^3
• 极化性: 48.72244 Å^3
• 极化表面积: 34.88 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.19
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5