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

• ChemBase编号: 635610
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: C1(NC(=O)C2CN(CC(=O)N)CCC2)(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H21F2N3O2/c18-13-6-12(7-14(19)8-13)17(3-4-17)21-16(24)11-2-1-5-22(9-11)10-15(20)23/h6-8,11H,1-5,9-10H2,(H2,20,23)(H,21,24)
• InChIKey: BXSRNZAUVQXJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.86
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.4

JChem

• 摩尔折射率: 84.9879 cm^3
• 极化性: 32.497158 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
• Acid pKa: 12.448006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9804055
• LogD (pH = 7.4): 0.6094625
• Log P: 0.906172