1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one

• ChemBase编号: 478786
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCC
• Canonical SMILES: CCCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-2-7-19-11-16(22)6-3-8-20(15(16)21)10-12-4-5-13(17)14(18)9-12/h4-5,9,19,22H,2-3,6-8,10-11H2,1H3
• InChIKey: WPTHXPHSTOISCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-[(propylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.458164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.350049
• LogD (pH = 7.4): -0.23181474
• Log P: 1.8183314
• 摩尔折射率: 80.2549 cm^3
• 极化性: 30.757492 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: 2.36
• LOG S: -3.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4