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

• ChemBase编号: 336338
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C1(C(=O)N(CCC2OCCCC2)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C24H37N3O2/c1-3-26-13-15-27(16-14-26)24(18-20-8-4-5-9-21(20)19-24)23(28)25(2)12-11-22-10-6-7-17-29-22/h4-5,8-9,22H,3,6-7,10-19H2,1-2H3
• InChIKey: XLZVUQOSSMSELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37242794
• LogD (pH = 7.4): 2.1283545
• Log P: 2.7765443
• 摩尔折射率: 118.5953 cm^3
• 极化性: 46.247757 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.68
• LOG S: -2.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5