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

• ChemBase编号: 711903
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c1-17-5-4-10-23-21(17)16-24-11-13-25(14-12-24)22(26)15-19-9-8-18-6-2-3-7-20(18)19/h2-7,10,19H,8-9,11-16H2,1H3
• InChIKey: QALXBPDKAXITMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.409826
• LogD (pH = 7.4): 2.966751
• Log P: 2.9815004
• 摩尔折射率: 104.3946 cm^3
• 极化性: 40.414646 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: 2.82
• LOG S: -2.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4