1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 446878
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N2OS/c22-19(18-6-5-15-3-1-2-4-17(15)18)21-11-9-20(10-12-21)16-7-13-23-14-8-16/h1-4,16,18H,5-14H2
• InChIKey: FSBLQBCWEKCCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.24045591
• LogD (pH = 7.4): 1.9772558
• Log P: 2.5438652
• 摩尔折射率: 97.2979 cm^3
• 极化性: 37.880627 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2