N-[(2,3-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 589300
• 分子式: C25H25F2N3O2
• 平均质量: 437.4817064
• 单一同位素质量: 437.1914835
• SMILES: C(=O)(NCc1c(c(F)ccc1)F)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1cccc(c1F)F
• InChI: InChI=1S/C25H25F2N3O2/c26-23-6-3-4-19(24(23)27)16-29-25(31)18-7-9-21(10-8-18)32-22-11-14-30(15-12-22)17-20-5-1-2-13-28-20/h1-10,13,22H,11-12,14-17H2,(H,29,31)
• InChIKey: SBKGJJTWYRUODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2,3-difluorobenzyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.900722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.852538
• LogD (pH = 7.4): 3.317651
• Log P: 3.5148466
• 摩尔折射率: 118.9263 cm^3
• 极化性: 45.13434 Å^3
• 极化表面积: 54.46 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: 3.6
• LOG S: -6.54
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7