3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 456960
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C25H36N4O2/c1-4-27-13-15-28(16-14-27)23(30)8-6-20-9-11-29(12-10-20)25(31)24-19(3)21-17-18(2)5-7-22(21)26-24/h5,7,17,20,26H,4,6,8-16H2,1-3H3
• InChIKey: HYVUGOSGGUSPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 2-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.748714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0399647
• LogD (pH = 7.4): 2.6000068
• Log P: 2.867462
• 摩尔折射率: 125.9485 cm^3
• 极化性: 48.966175 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.85
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4