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

• ChemBase编号: 342337
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)Cc1c(cncc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccncc1C
• InChI: InChI=1S/C19H31N3O2/c1-16-13-20-6-4-17(16)14-21-7-5-19(18(15-21)3-2-10-23)22-8-11-24-12-9-22/h4,6,13,18-19,23H,2-3,5,7-12,14-15H2,1H3/t18-,19+/m1/s1
• InChIKey: YEZUGJCSDMUJIL-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.343137
• LogD (pH = 7.4): -0.9809956
• Log P: 0.9504795
• 摩尔折射率: 97.5577 cm^3
• 极化性: 38.038677 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: 0.48
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6