3-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 319536
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1c[n+]([O-])ccc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C21H23F2N3O3/c22-18-7-5-16(11-19(18)23)12-24-20(27)8-6-15-3-1-9-25(13-15)21(28)17-4-2-10-26(29)14-17/h2,4-5,7,10-11,14-15H,1,3,6,8-9,12-13H2,(H,24,27)
• InChIKey: IXUIGCRMVJEKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

Provided by Chembridge

• Log P: 0.69
• LOG S: -5.41
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 105.3305 cm^3
• 极化性: 38.81427 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.867571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.004251
• LogD (pH = 7.4): 1.0042536
• Log P: 1.0042539