3-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 710681
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2nc(ncc2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccnc(n1)C
• InChI: InChI=1S/C17H28N4O2/c1-14-18-6-4-17(19-14)21-7-5-16(15(13-21)3-2-10-22)20-8-11-23-12-9-20/h4,6,15-16,22H,2-3,5,7-13H2,1H3/t15-,16+/m1/s1
• InChIKey: AFLRNOZLFGMMLH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-methylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-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): -1.9286747
• LogD (pH = 7.4): 0.52785176
• Log P: 1.0404966
• 摩尔折射率: 92.1615 cm^3
• 极化性: 34.924923 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -0.35
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5