2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol

• ChemBase编号: 474383
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-25-18-9-21-14(8-17(18)24)11-23-6-2-3-13(10-23)22-12-4-5-15(19)16(20)7-12/h4-5,7-9,13,22H,2-3,6,10-11H2,1H3,(H,21,24)
• InChIKey: DSTJDPZQRISFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• IUPAC传统名: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• 别名: 2-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-5-methoxy-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.428211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3502585
• LogD (pH = 7.4): 2.2821481
• Log P: 2.3426728
• 摩尔折射率: 92.2925 cm^3
• 极化性: 34.512177 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 0.93
• LOG S: -1.53
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5