3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 728583
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: c1(c(OC(F)F)cccc1)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C22H27F2N3O2/c23-22(24)29-20-6-2-1-5-19(20)16-27-12-9-17(10-13-27)7-8-21(28)26-15-18-4-3-11-25-14-18/h1-6,11,14,17,22H,7-10,12-13,15-16H2,(H,26,28)
• InChIKey: NQAYPFNEWALTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[2-(difluoromethoxy)benzyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3385725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71432656
• LogD (pH = 7.4): 2.5556953
• Log P: 3.3135445
• 摩尔折射率: 107.8054 cm^3
• 极化性: 41.37012 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9