1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amino}methyl)piperidin-2-one

• ChemBase编号: 737582
• 分子式: C21H31F2N3O2
• 平均质量: 395.4865464
• 单一同位素质量: 395.23843369
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(CN1CCCC1)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC(CN1CCCC1)(C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H31F2N3O2/c1-20(2,15-25-9-3-4-10-25)24-14-21(28)8-5-11-26(19(21)27)13-16-6-7-17(22)18(23)12-16/h6-7,12,24,28H,3-5,8-11,13-15H2,1-2H3
• InChIKey: VKIQAOSCLMCNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[2-methyl-1-(pyrrolidin-1-yl)propan-2-ylamino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-{[(1,1-dimethyl-2-pyrrolidin-1-ylethyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5395046
• LogD (pH = 7.4): -0.0023111445
• Log P: 2.0605948
• 摩尔折射率: 105.5994 cm^3
• 极化性: 40.72393 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.65
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7