1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 471809
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN(Cc1ccccn1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O2/c1-26(13-19-5-2-3-9-25-19)14-21(29)27-10-4-8-22(15-27,16-28)12-17-6-7-18(23)11-20(17)24/h2-3,5-7,9,11,28H,4,8,10,12-16H2,1H3
• InChIKey: ALFNXZFBYYLKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: {3-(2,4-difluorobenzyl)-1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5247048
• LogD (pH = 7.4): 2.0595047
• Log P: 2.07318
• 摩尔折射率: 107.537 cm^3
• 极化性: 41.25229 Å^3
• 极化表面积: 56.67 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: 1.78
• LOG S: -2.7
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7