3-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 587596
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N3O3/c20-15-4-3-13(10-16(15)21)17(25)12-5-8-23(9-6-12)18(26)14-2-1-7-24(11-14)19(22)27/h3-4,10,12,14H,1-2,5-9,11H2,(H2,22,27)
• InChIKey: ZEWHXOKBNADFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(3,4-difluorobenzoyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.720633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0656987
• LogD (pH = 7.4): 1.0656995
• Log P: 1.0656995
• 摩尔折射率: 95.4113 cm^3
• 极化性: 35.901604 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.38
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3