3-[(3R,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 514570
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H33N5O3/c1-15-17(13-21-20(22-15)23(2)3)19(27)25-7-6-18(16(14-25)5-4-10-26)24-8-11-28-12-9-24/h13,16,18,26H,4-12,14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: PRDKBXALNAGPFL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1287787
• LogD (pH = 7.4): -0.43738356
• Log P: 0.006015879
• 摩尔折射率: 110.6329 cm^3
• 极化性: 41.472145 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.18
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6