1-ethyl-4-[2-(4-methylpiperidine-1-carbonyl)-2,3-dihydro-1H-inden-2-yl]piperazine

• ChemBase编号: 395374
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C1(C(=O)N2CCC(CC2)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H33N3O/c1-3-23-12-14-25(15-13-23)22(16-19-6-4-5-7-20(19)17-22)21(26)24-10-8-18(2)9-11-24/h4-7,18H,3,8-17H2,1-2H3
• InChIKey: MIUBEHQWNDFUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(4-methylpiperidine-1-carbonyl)-2,3-dihydro-1H-inden-2-yl]piperazine
• IUPAC传统名: 1-ethyl-4-[2-(4-methylpiperidine-1-carbonyl)-1,3-dihydroinden-2-yl]piperazine
• 别名: 1-ethyl-4-{2-[(4-methyl-1-piperidinyl)carbonyl]-2,3-dihydro-1H-inden-2-yl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5778058
• LogD (pH = 7.4): 2.3350978
• Log P: 2.990812
• 摩尔折射率: 107.5648 cm^3
• 极化性: 41.88371 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2