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

• ChemBase编号: 413212
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nccnc1OC
• InChI: InChI=1S/C17H28N4O3/c1-23-17-16(18-5-6-19-17)21-7-4-15(14(13-21)3-2-10-22)20-8-11-24-12-9-20/h5-6,14-15,22H,2-4,7-13H2,1H3/t14-,15+/m1/s1
• InChIKey: DDHPELSJSIPDNF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-methoxypyrazin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-methoxypyrazin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-methoxypyrazin-2-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6335161
• LogD (pH = 7.4): 0.027610917
• Log P: 0.41727656
• 摩尔折射率: 93.3357 cm^3
• 极化性: 35.703255 Å^3
• 极化表面积: 70.95 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: 0.89
• LOG S: -1.41
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6