N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 496229
• 分子式: C23H36FN3O2
• 平均质量: 405.5492432
• 单一同位素质量: 405.27915563
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)NCc1ccccc1F)N1CCOCC1)C
• InChI: InChI=1S/C23H36FN3O2/c1-18(2)16-26-10-9-22(27-11-13-29-14-12-27)20(17-26)7-8-23(28)25-15-19-5-3-4-6-21(19)24/h3-6,18,20,22H,7-17H2,1-2H3,(H,25,28)/t20-,22+/m0/s1
• InChIKey: GNFHGUOIGUWOBU-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-[(3S*,4R*)-1-isobutyl-4-(4-morpholinyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.283751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5057248
• LogD (pH = 7.4): 0.12439703
• Log P: 2.5749059
• 摩尔折射率: 115.0896 cm^3
• 极化性: 44.779568 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: 2.54
• LOG S: -2.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7