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

• ChemBase编号: 380671
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CCN1CCCC1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)CCN1CCCC1
• InChI: InChI=1S/C20H29F2N3O2/c1-23(11-12-24-8-2-3-9-24)15-20(27)7-4-10-25(19(20)26)14-16-5-6-17(21)18(22)13-16/h5-6,13,27H,2-4,7-12,14-15H2,1H3
• InChIKey: XBLTUANBVCULEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9297633
• LogD (pH = 7.4): -0.2985002
• Log P: 1.746491
• 摩尔折射率: 101.8371 cm^3
• 极化性: 38.891705 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7