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

• ChemBase编号: 339475
• 分子式: C26H33ClFN3O2
• 平均质量: 474.0105232
• 单一同位素质量: 473.22453321
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)NCc1ccc(cc1)F
• InChI: InChI=1S/C26H33ClFN3O2/c27-23-6-1-21(2-7-23)18-30-12-11-25(31-13-15-33-16-14-31)22(19-30)5-10-26(32)29-17-20-3-8-24(28)9-4-20/h1-4,6-9,22,25H,5,10-19H2,(H,29,32)/t22-,25+/m0/s1
• InChIKey: WAMKRPHUTIEJOP-WIOPSUGQSA-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-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.048524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20546581
• LogD (pH = 7.4): 2.5364091
• Log P: 3.6591206
• 摩尔折射率: 130.7628 cm^3
• 极化性: 50.714214 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: 3.56
• LOG S: -3.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8