2-(4-ethylpiperazin-1-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 358269
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCC[C@@H]1NCCC1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCC[C@H]1CCCN1
• InChI: InChI=1S/C22H34N4O/c1-2-25-12-14-26(15-13-25)22(16-18-6-3-4-7-19(18)17-22)21(27)24-11-9-20-8-5-10-23-20/h3-4,6-7,20,23H,2,5,8-17H2,1H3,(H,24,27)/t20-/m1/s1
• InChIKey: KIPIVCNOJZHJOI-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7912154
• LogD (pH = 7.4): -1.9527847
• Log P: 1.7908716
• 摩尔折射率: 110.7785 cm^3
• 极化性: 43.407444 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6