2-(4-ethylpiperazin-1-yl)-N-methyl-N-(oxan-4-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 518818
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N(CC2CCOCC2)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C23H35N3O2/c1-3-25-10-12-26(13-11-25)23(16-20-6-4-5-7-21(20)17-23)22(27)24(2)18-19-8-14-28-15-9-19/h4-7,19H,3,8-18H2,1-2H3
• InChIKey: ZGKZLBCFECFCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-(oxan-4-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-(oxan-4-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10263313
• LogD (pH = 7.4): 1.648965
• Log P: 2.2752137
• 摩尔折射率: 114.1677 cm^3
• 极化性: 44.404007 Å^3
• 极化表面积: 36.02 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: 1.41
• LOG S: -0.99
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4