1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 559915
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1ncccc1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1=O)(O)CNCc1ccccn1
• InChI: InChI=1S/C19H22FN3O2/c20-17-8-2-1-6-15(17)13-23-11-5-9-19(25,18(23)24)14-21-12-16-7-3-4-10-22-16/h1-4,6-8,10,21,25H,5,9,11-14H2
• InChIKey: PIHWDNTUXAEPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-{[(2-pyridinylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6479218
• LogD (pH = 7.4): 0.9985848
• Log P: 1.3845717
• 摩尔折射率: 92.6994 cm^3
• 极化性: 36.041386 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.39
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6