1-(cyclopropylmethyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 367660
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1c(ccc(c1)F)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cc(F)ccc1C)CC1CC1
• InChI: InChI=1S/C18H25FN2O2/c1-13-3-6-16(19)9-15(13)10-20-12-18(23)7-2-8-21(17(18)22)11-14-4-5-14/h3,6,9,14,20,23H,2,4-5,7-8,10-12H2,1H3
• InChIKey: AVGAWEHVFSPUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-{[(5-fluoro-2-methylbenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74613637
• LogD (pH = 7.4): 0.91159815
• Log P: 2.0902977
• 摩尔折射率: 87.7491 cm^3
• 极化性: 33.91097 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.9
• LOG S: -3.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6