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

• ChemBase编号: 422747
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C21H28N2O4/c24-10-1-2-18-15-23(7-5-19(18)22-8-12-26-13-9-22)21(25)17-3-4-20-16(14-17)6-11-27-20/h3-4,6,11,14,18-19,24H,1-2,5,7-10,12-13,15H2/t18-,19+/m1/s1
• InChIKey: LLEWAXUJKNLFON-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-benzofuran-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1-benzofuran-5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97013265
• LogD (pH = 7.4): 0.7225719
• Log P: 1.1704496
• 摩尔折射率: 103.8436 cm^3
• 极化性: 41.015972 Å^3
• 极化表面积: 66.15 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: 0.38
• LOG S: -2.24
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5