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

• ChemBase编号: 348926
• 分子式: C25H31ClFN3O2
• 平均质量: 459.9839432
• 单一同位素质量: 459.20888315
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H31ClFN3O2/c26-21-4-1-19(2-5-21)17-29-12-11-24(30-13-15-32-16-14-30)20(18-29)3-10-25(31)28-23-8-6-22(27)7-9-23/h1-2,4-9,20,24H,3,10-18H2,(H,28,31)/t20-,24+/m0/s1
• InChIKey: CTHRONVBFMHWGD-GBXCKJPGSA-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)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(4-fluorophenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.46033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49856132
• LogD (pH = 7.4): 2.8295045
• Log P: 3.952216
• 摩尔折射率: 127.7086 cm^3
• 极化性: 48.866863 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7