1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 686069
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H27N3OS/c1-22-19(17-5-3-2-4-6-17)7-8-20(22)21(25)24-13-11-23(12-14-24)18-9-15-26-16-10-18/h2-8,18H,9-16H2,1H3
• InChIKey: URSNBFBSMOHIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(1-methyl-5-phenylpyrrole-2-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-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): 0.5478548
• LogD (pH = 7.4): 2.2625244
• Log P: 2.7618058
• 摩尔折射率: 109.9797 cm^3
• 极化性: 43.307358 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3