1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 517730
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N5O2S/c1-2-32-24-26-14-18(15-27-24)17-29-13-4-3-7-22(29)23(30)28-19-8-10-20(11-9-19)31-21-6-5-12-25-16-21/h5-6,8-12,14-16,22H,2-4,7,13,17H2,1H3,(H,28,30)
• InChIKey: TXSIVWHNMPTYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.69082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1635566
• LogD (pH = 7.4): 3.7918453
• Log P: 3.8083878
• 摩尔折射率: 129.1008 cm^3
• 极化性: 49.203144 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.76
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7