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

• ChemBase编号: 671135
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c(c(sc1)C)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C20H32N2O3S/c1-3-17-15(2)26-14-18(17)20(24)22-7-6-19(16(13-22)5-4-10-23)21-8-11-25-12-9-21/h14,16,19,23H,3-13H2,1-2H3/t16-,19+/m1/s1
• InChIKey: SZAYJTHXFCGMGG-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-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): 0.2773989
• LogD (pH = 7.4): 1.9627209
• Log P: 2.395619
• 摩尔折射率: 106.8068 cm^3
• 极化性: 40.681816 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6