1-{4-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 428571
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c(cc3c(c2)CCC3)OC)cccn1
• Canonical SMILES: COc1cc2CCCc2cc1CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H30N4O2/c1-17(28)26-9-11-27(12-10-26)23-20(7-4-8-25-23)15-24-16-21-13-18-5-3-6-19(18)14-22(21)29-2/h4,7-8,13-14,24H,3,5-6,9-12,15-16H2,1-2H3
• InChIKey: BEKOOJVBMVCOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25530258
• LogD (pH = 7.4): 2.0229418
• Log P: 2.6649249
• 摩尔折射率: 116.1695 cm^3
• 极化性: 44.051674 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.64
• LOG S: -3.44
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5