6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 515723
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1cc2[nH]ccc2cc1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C21H30N4O/c1-16(24-13-11-23(2)12-14-24)17-6-9-25(10-7-17)21(26)19-4-3-18-5-8-22-20(18)15-19/h3-5,8,15-17,22H,6-7,9-14H2,1-2H3
• InChIKey: CDZNTFTZDSYLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.057147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2135282
• LogD (pH = 7.4): 0.2008931
• Log P: 2.1211016
• 摩尔折射率: 106.7543 cm^3
• 极化性: 42.09355 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.34
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3