1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 753965
• 分子式: C19H31FN6O2
• 平均质量: 394.4868432
• 单一同位素质量: 394.24925248
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ncc(c1NC)F
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C19H31FN6O2/c1-21-17-16(20)12-23-19(24-17)25-9-5-15(6-10-25)26-8-3-4-14(13-26)18(27)22-7-11-28-2/h12,14-15H,3-11,13H2,1-2H3,(H,22,27)(H,21,23,24)
• InChIKey: YRQFUJRSFYSUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.503568
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8107646
• LogD (pH = 7.4): -1.3724617
• Log P: 0.6720851
• 摩尔折射率: 109.262 cm^3
• 极化性: 40.140636 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -4.09
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7