N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 614008
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H19F2N3O2/c19-14-3-4-17(16(20)10-14)22-18(24)23-8-5-15(6-9-23)25-12-13-2-1-7-21-11-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,22,24)
• InChIKey: ZLHMYYDYXVSFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.529429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.018004
• LogD (pH = 7.4): 2.0772974
• Log P: 2.0781534
• 摩尔折射率: 90.7551 cm^3
• 极化性: 33.614628 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4