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

• ChemBase编号: 390394
• 分子式: C17H27ClN2O2S
• 平均质量: 358.92648
• 单一同位素质量: 358.14817679
• SMILES: s1c(ccc1CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H27ClN2O2S/c18-17-4-3-15(23-17)13-19-6-5-16(14(12-19)2-1-9-21)20-7-10-22-11-8-20/h3-4,14,16,21H,1-2,5-13H2/t14-,16+/m1/s1
• InChIKey: DOXQWWGMNSQCOT-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(5-chloro-2-thienyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4150091
• LogD (pH = 7.4): 0.9995044
• Log P: 2.3376524
• 摩尔折射率: 95.528 cm^3
• 极化性: 37.76732 Å^3
• 极化表面积: 35.94 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: 1.57
• LOG S: -2.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6