1-{4-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 525678
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c24-19-2-1-9-23(19)18-5-3-16(4-6-18)20(25)22-12-10-21(11-13-22)17-7-14-26-15-8-17/h3-6,17H,1-2,7-15H2
• InChIKey: RUCJHKPQBCDUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91541296
• LogD (pH = 7.4): 0.79960346
• Log P: 1.2997974
• 摩尔折射率: 106.3072 cm^3
• 极化性: 40.69789 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3