4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)thiomorpholine

• ChemBase编号: 581326
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCSCC2)CCC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4OS/c28-23(26-12-14-29-15-13-26)18-8-5-11-27(16-18)22-19-9-4-10-20(19)24-21(25-22)17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2
• InChIKey: JIDWKZQAYBMEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)thiomorpholine
• IUPAC传统名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)thiomorpholine
• 别名: 2-phenyl-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9085066
• LogD (pH = 7.4): 4.2926693
• Log P: 4.3006673
• 摩尔折射率: 130.5365 cm^3
• 极化性: 45.817818 Å^3
• 极化表面积: 49.33 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: 4.58
• LOG S: -5.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3