N-[3-(difluoromethoxy)phenyl]-3-(morpholine-4-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 673373
• 分子式: C18H23F2N3O4
• 平均质量: 383.3897264
• 单一同位素质量: 383.16566267
• SMILES: C(=O)(N1CC(C(=O)N2CCOCC2)CCC1)Nc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C18H23F2N3O4/c19-17(20)27-15-5-1-4-14(11-15)21-18(25)23-6-2-3-13(12-23)16(24)22-7-9-26-10-8-22/h1,4-5,11,13,17H,2-3,6-10,12H2,(H,21,25)
• InChIKey: JIPMIZFCXCLAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(difluoromethoxy)phenyl]-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(difluoromethoxy)phenyl]-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
• 别名: N-[3-(difluoromethoxy)phenyl]-3-(morpholin-4-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.970762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7447766
• LogD (pH = 7.4): 1.7447758
• Log P: 1.744777
• 摩尔折射率: 94.7812 cm^3
• 极化性: 35.496677 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4