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

• ChemBase编号: 601271
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)27-11-8-21(9-12-27)28-14-13-26(18-22(28)10-15-29)17-20-16-25(3)24-7-5-4-6-23(20)24/h4-7,16,19,21-22,29H,8-15,17-18H2,1-3H3
• InChIKey: OVRIJMIJXVOYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-indol-3-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-[(1-methylindol-3-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(1-methyl-1H-indol-3-yl)methyl]-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): -3.9772136
• LogD (pH = 7.4): -1.0029002
• Log P: 2.3140142
• 摩尔折射率: 122.0804 cm^3
• 极化性: 48.722755 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: 3.35
• LOG S: -2.09
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5