3-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 752247
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N2O5/c24-9-1-2-17-15-23(6-5-18(17)22-7-10-26-11-8-22)21(25)16-3-4-19-20(14-16)28-13-12-27-19/h3-4,14,17-18,24H,1-2,5-13,15H2/t17-,18+/m1/s1
• InChIKey: RLXFOMSQOBMUIA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-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): -1.6265706
• LogD (pH = 7.4): 0.06947262
• Log P: 0.5244587
• 摩尔折射率: 105.9599 cm^3
• 极化性: 40.98016 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.77
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5