1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 412161
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1ccncc1
• InChI: InChI=1S/C19H22FN3O2/c20-17-4-2-16(3-5-17)13-23-11-1-8-19(25,18(23)24)14-22-12-15-6-9-21-10-7-15/h2-7,9-10,22,25H,1,8,11-14H2
• InChIKey: CTZGDRDHBCPNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4482002
• LogD (pH = 7.4): 0.24713929
• Log P: 1.3030998
• 摩尔折射率: 93.2216 cm^3
• 极化性: 36.04047 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: -3.3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6