1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-3-carboxamide

• ChemBase编号: 845063
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2N3O2/c18-12-3-4-14(19)13(8-12)17(5-6-17)21-16(24)11-2-1-7-22(9-11)10-15(20)23/h3-4,8,11H,1-2,5-7,9-10H2,(H2,20,23)(H,21,24)
• InChIKey: DSBYODLAMXXHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3204155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9451545
• LogD (pH = 7.4): 0.62717575
• Log P: 0.906172
• 摩尔折射率: 84.9879 cm^3
• 极化性: 32.497406 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.88
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5