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

• ChemBase编号: 667963
• 分子式: C24H29F2N3O2
• 平均质量: 429.5027664
• 单一同位素质量: 429.22278362
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c(c(F)ccc4)F)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C24H29F2N3O2/c25-22-5-1-3-18(23(22)26)15-27-19-10-13-28(14-11-19)20-8-6-17(7-9-20)24(31)29-12-2-4-21(30)16-29/h1,3,5-9,19,21,27,30H,2,4,10-16H2
• InChIKey: OBEJSHXSVZOQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• 别名: 1-(4-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.86688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15068296
• LogD (pH = 7.4): 1.4189684
• Log P: 2.80838
• 摩尔折射率: 118.0637 cm^3
• 极化性: 44.177658 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -6.14
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5