1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 536340
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4OS/c1-13-17(24-20-19-13)18(23)22-10-8-21(9-11-22)16-7-6-14-4-2-3-5-15(14)12-16/h2-5,16H,6-12H2,1H3
• InChIKey: CLPBLHOWJPPYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2367017
• LogD (pH = 7.4): 2.4365525
• Log P: 2.5282636
• 摩尔折射率: 96.6019 cm^3
• 极化性: 36.119354 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2