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

• ChemBase编号: 633211
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C(=O)(N1CCN(Cc2cnc(Cl)cc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(nc1)Cl)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H24ClN3O/c22-20-8-5-16(14-23-20)15-24-9-11-25(12-10-24)21(26)13-18-7-6-17-3-1-2-4-19(17)18/h1-5,8,14,18H,6-7,9-13,15H2
• InChIKey: RESFGMVYDMEEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-(2,3-dihydro-1H-inden-1-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.872587
• LogD (pH = 7.4): 3.2044284
• Log P: 3.210829
• 摩尔折射率: 105.7417 cm^3
• 极化性: 40.56045 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4