N-(2-methoxyethyl)-1-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 761078
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ccnc1SC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C19H31N5O2S/c1-26-13-9-20-18(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)17-5-8-21-19(22-17)27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,20,25)
• InChIKey: CMYSPPOUIXKHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[2-(methylthio)pyrimidin-4-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.552197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9761018
• LogD (pH = 7.4): -0.44427815
• Log P: 1.6848222
• 摩尔折射率: 111.6107 cm^3
• 极化性: 42.355568 Å^3
• 极化表面积: 70.59 Å^2