3-[(3R,4S)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 460413
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C19H30N2O4S/c1-26-14-16-4-5-18(25-16)19(23)21-7-6-17(15(13-21)3-2-10-22)20-8-11-24-12-9-20/h4-5,15,17,22H,2-3,6-14H2,1H3/t15-,17+/m1/s1
• InChIKey: SYMOWWYTCJDPRP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{5-[(methylthio)methyl]-2-furoyl}-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): -1.3525944
• LogD (pH = 7.4): 0.3117271
• Log P: 0.7066953
• 摩尔折射率: 104.9204 cm^3
• 极化性: 40.284473 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.5
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7