1-(cyclopropylmethyl)-3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 791409
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN(Cc1ccc(F)cc1)C)O
• Canonical SMILES: CN(Cc1ccc(cc1)F)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C18H25FN2O2/c1-20(11-14-5-7-16(19)8-6-14)13-18(23)9-2-10-21(17(18)22)12-15-3-4-15/h5-8,15,23H,2-4,9-13H2,1H3
• InChIKey: HNPLSBUMFLPEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-{[(4-fluorobenzyl)(methyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9756343
• LogD (pH = 7.4): 0.760885
• Log P: 1.9599243
• 摩尔折射率: 88.0026 cm^3
• 极化性: 33.986423 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6