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

• ChemBase编号: 655167
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C24H34N4O2/c1-3-26-14-16-27(17-15-26)23(29)9-8-19-10-12-28(13-11-19)24(30)22-18-20-6-4-5-7-21(20)25(22)2/h4-7,18-19H,3,8-17H2,1-2H3
• InChIKey: PEMCBKMJJZNBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23679794
• LogD (pH = 7.4): 1.7968402
• Log P: 2.0642953
• 摩尔折射率: 120.7628 cm^3
• 极化性: 47.198135 Å^3
• 极化表面积: 48.79 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.58
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4