3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[4-(methylsulfanyl)phenyl]propanamide

• ChemBase编号: 325911
• 分子式: C26H34ClN3O2S
• 平均质量: 488.08506
• 单一同位素质量: 487.20602602
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H34ClN3O2S/c1-33-24-9-7-23(8-10-24)28-26(31)11-4-21-19-29(18-20-2-5-22(27)6-3-20)13-12-25(21)30-14-16-32-17-15-30/h2-3,5-10,21,25H,4,11-19H2,1H3,(H,28,31)/t21-,25+/m0/s1
• InChIKey: OUFYTTIHAOSMJZ-SQJMNOBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[4-(methylsulfanyl)phenyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[4-(methylsulfanyl)phenyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[4-(methylthio)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.231538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9840765
• LogD (pH = 7.4): 3.3150198
• Log P: 4.4377313
• 摩尔折射率: 140.2511 cm^3
• 极化性: 54.08925 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7