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

• ChemBase编号: 395647
• 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)NCCC1N(CCC1)C
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C23H36N4O/c1-3-26-13-15-27(16-14-26)23(17-19-7-4-5-8-20(19)18-23)22(28)24-11-10-21-9-6-12-25(21)2/h4-5,7-8,21H,3,6,9-18H2,1-2H3,(H,24,28)
• InChIKey: ZPNLWXPBRONZSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.790805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5078685
• LogD (pH = 7.4): -0.3646128
• Log P: 2.1739197
• 摩尔折射率: 116.0732 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: 1.97
• LOG S: -1.36
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5