2-(4-ethylpiperazin-1-yl)-N-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 755075
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCN1CCCCC1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-2-25-14-16-27(17-15-25)23(18-20-8-4-5-9-21(20)19-23)22(28)24-10-13-26-11-6-3-7-12-26/h4-5,8-9H,2-3,6-7,10-19H2,1H3,(H,24,28)
• InChIKey: ATNLDCRAIIRCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[2-(piperidin-1-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[2-(1-piperidinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.743886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3702598
• LogD (pH = 7.4): 1.1217248
• Log P: 2.4987614
• 摩尔折射率: 116.1386 cm^3
• 极化性: 45.252277 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.55
• LOG S: -1.55
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5