methyl 2-{1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylformamido}acetate

• ChemBase编号: 683178
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N(CC(=O)OC)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(CC(=O)OC)C
• InChI: InChI=1S/C20H29N3O3/c1-4-22-9-11-23(12-10-22)20(19(25)21(2)15-18(24)26-3)13-16-7-5-6-8-17(16)14-20/h5-8H,4,9-15H2,1-3H3
• InChIKey: BQCIYQMNQHHAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylformamido}acetate
• IUPAC传统名: methyl 2-{1-[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-N-methylformamido}acetate
• 别名: methyl N-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8372983
• LogD (pH = 7.4): 0.9020833
• Log P: 1.4773042
• 摩尔折射率: 101.7279 cm^3
• 极化性: 39.675865 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -0.69
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4