N-[4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 498941
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N1CCC(CC1)OCc1cccnc1)F
• InChI: InChI=1S/C19H21F2N3O3/c20-18(21)27-17-5-3-15(4-6-17)23-19(25)24-10-7-16(8-11-24)26-13-14-2-1-9-22-12-14/h1-6,9,12,16,18H,7-8,10-11,13H2,(H,23,25)
• InChIKey: DCOFBMCPFOCDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.847334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5016875
• LogD (pH = 7.4): 2.561011
• Log P: 2.5618365
• 摩尔折射率: 96.7944 cm^3
• 极化性: 36.22967 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.08
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6