3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 639211
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: [C@H]1([C@@H](CN(Cc2ncsc2)CC1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cscn1
• InChI: InChI=1S/C16H27N3O2S/c20-7-1-2-14-10-18(11-15-12-22-13-17-15)4-3-16(14)19-5-8-21-9-6-19/h12-14,16,20H,1-11H2/t14-,16+/m1/s1
• InChIKey: QLEQJDCFMCNKFE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.751588
• LogD (pH = 7.4): -0.5858956
• Log P: 0.3949952
• 摩尔折射率: 89.3596 cm^3
• 极化性: 34.959404 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -0.1
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6