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

• ChemBase编号: 673071
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O2/c18-14-5-4-13(10-15(14)19)11-21-9-3-6-17(23,16(21)22)12-20-7-1-2-8-20/h4-5,10,23H,1-3,6-9,11-12H2
• InChIKey: LZEJNHXCSBNMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6675388
• LogD (pH = 7.4): -0.41546515
• Log P: 1.7278464
• 摩尔折射率: 83.818 cm^3
• 极化性: 31.873777 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4