1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-4-carboxamide

• ChemBase编号: 487295
• 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)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2N3O2/c18-12-1-2-14(19)13(9-12)17(5-6-17)21-16(24)11-3-7-22(8-4-11)10-15(20)23/h1-2,9,11H,3-8,10H2,(H2,20,23)(H,21,24)
• InChIKey: IWJDFSZLJKJCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.359636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.085641
• LogD (pH = 7.4): 0.4787747
• Log P: 0.7502645
• 摩尔折射率: 85.1419 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: 1.21
• LOG S: -2.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5