3-[(3R,4S)-4-(morpholin-4-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 567263
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(c2sccc2)ncc(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cn1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C21H30N4O2S/c26-9-1-3-18-16-24(6-5-19(18)25-7-10-27-11-8-25)15-17-13-22-21(23-14-17)20-4-2-12-28-20/h2,4,12-14,18-19,26H,1,3,5-11,15-16H2/t18-,19+/m1/s1
• InChIKey: OGDNCJCFONCBIA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-morpholin-4-yl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3964741
• LogD (pH = 7.4): 0.13631292
• Log P: 1.6266685
• 摩尔折射率: 123.6387 cm^3
• 极化性: 44.33075 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.93
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7