2-{4-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 340776
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C25H40N4O/c1-18(2)28-11-8-21(9-12-28)29-14-13-27(16-22(29)10-15-30)17-24-20(4)23-7-5-6-19(3)25(23)26-24/h5-7,18,21-22,26,30H,8-17H2,1-4H3
• InChIKey: MPJRRJUUIIWNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.893344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.821774
• LogD (pH = 7.4): 0.18685305
• Log P: 3.0371819
• 摩尔折射率: 127.1436 cm^3
• 极化性: 50.492535 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: 3.83
• LOG S: -2.57
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5