1-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 409351
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: C1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N3O2/c17-12-4-3-10(8-13(12)18)20-11-2-1-7-21(9-11)15(23)16(5-6-16)14(19)22/h3-4,8,11,20H,1-2,5-7,9H2,(H2,19,22)
• InChIKey: VVGUKCGZPPMVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.432615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1527761
• LogD (pH = 7.4): 1.1629603
• Log P: 1.1630918
• 摩尔折射率: 81.6257 cm^3
• 极化性: 30.316574 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4