1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 547873
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCCC1)F
• InChI: InChI=1S/C18H25FN2O3/c1-24-15-5-6-16(19)14(11-15)12-21-10-4-7-18(23,17(21)22)13-20-8-2-3-9-20/h5-6,11,23H,2-4,7-10,12-13H2,1H3
• InChIKey: FWZRPTVRAQGFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-(1-pyrrolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4498825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9563147
• LogD (pH = 7.4): -0.66717696
• Log P: 1.4274732
• 摩尔折射率: 90.0648 cm^3
• 极化性: 34.688023 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -1.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4