3-[(3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 838907
• 分子式: C19H33N3O2S
• 平均质量: 367.54922
• 单一同位素质量: 367.22934831
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1sc(nc1CC)C
• InChI: InChI=1S/C19H33N3O2S/c1-3-17-19(25-15(2)20-17)14-21-7-6-18(16(13-21)5-4-10-23)22-8-11-24-12-9-22/h16,18,23H,3-14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: WMJGNDZDXHUASQ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8932629
• LogD (pH = 7.4): -0.6261794
• Log P: 1.4009335
• 摩尔折射率: 103.325 cm^3
• 极化性: 40.312477 Å^3
• 极化表面积: 48.83 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: 1.12
• LOG S: -1.83
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7