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

• ChemBase编号: 787607
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: c1(c(nns1)C(C)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1snnc1C(C)C
• InChI: InChI=1S/C18H32N4O2S/c1-14(2)18-17(25-20-19-18)13-21-6-5-16(15(12-21)4-3-9-23)22-7-10-24-11-8-22/h14-16,23H,3-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OBAWORUMPOCZLR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-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): -1.8735663
• LogD (pH = 7.4): 0.5065028
• Log P: 1.7507999
• 摩尔折射率: 102.5484 cm^3
• 极化性: 39.560913 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.86
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7