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

• ChemBase编号: 318521
• 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)CNCc1cc(c(cc1)C)F
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(c(c1)F)C)CC1CC1
• InChI: InChI=1S/C18H25FN2O2/c1-13-3-4-15(9-16(13)19)10-20-12-18(23)7-2-8-21(17(18)22)11-14-5-6-14/h3-4,9,14,20,23H,2,5-8,10-12H2,1H3
• InChIKey: JNZDWAKIKPRBHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73296183
• LogD (pH = 7.4): 0.9314973
• Log P: 2.0902977
• 摩尔折射率: 87.7491 cm^3
• 极化性: 33.912453 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: 2.95
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6