(4R)-4-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-thiazolidin-2-one

• ChemBase编号: 831848
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)[C@H]2NC(=O)SC2)CCC1
• Canonical SMILES: O=C1SC[C@H](N1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C24H23N5O2S/c30-23(20-15-32-24(31)27-20)29-12-4-7-18(14-29)21-19(16-5-2-1-3-6-16)13-26-22(28-21)17-8-10-25-11-9-17/h1-3,5-6,8-11,13,18,20H,4,7,12,14-15H2,(H,27,31)/t18?,20-/m0/s1
• InChIKey: HOSVQSPIRCQMHW-IJHRGXPZSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-thiazolidin-2-one
• IUPAC传统名: (4R)-4-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-thiazolidin-2-one
• 别名: (4R)-4-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1,3-thiazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.201435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9333992
• LogD (pH = 7.4): 2.9359767
• Log P: 2.936016
• 摩尔折射率: 134.25 cm^3
• 极化性: 49.509903 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.5
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4