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

• ChemBase编号: 493534
• 分子式: C24H37ClN4O
• 平均质量: 433.02978
• 单一同位素质量: 432.2655895
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C24H37ClN4O/c1-17(2)28-10-7-19(8-11-28)29-13-12-27(15-20(29)9-14-30)16-23-18(3)21-5-4-6-22(25)24(21)26-23/h4-6,17,19-20,26,30H,7-16H2,1-3H3
• InChIKey: XMYCBSSSVCUQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-chloro-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-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.480464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.173999
• LogD (pH = 7.4): 0.6727988
• Log P: 3.1278052
• 摩尔折射率: 126.9072 cm^3
• 极化性: 50.562057 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: 4.21
• LOG S: -2.78
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5