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

• ChemBase编号: 398568
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: n1c(csc1C)CN1CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H25N3OS/c1-15-21-18(14-25-15)13-22-8-10-23(11-9-22)20(24)12-17-7-6-16-4-2-3-5-19(16)17/h2-5,14,17H,6-13H2,1H3
• InChIKey: UHMIJWYUVQDIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2225764
• LogD (pH = 7.4): 2.4634829
• Log P: 2.467609
• 摩尔折射率: 101.1594 cm^3
• 极化性: 39.06617 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: 2.74
• LOG S: -4.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4