N-[(3,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 430420
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: N1(CC(C(=O)NCc2cc(c(cc2)F)F)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H31F2N3O/c1-15(2)25-10-7-18(8-11-25)26-9-3-4-17(14-26)21(27)24-13-16-5-6-19(22)20(23)12-16/h5-6,12,15,17-18H,3-4,7-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: YXTWXHBHZPTRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3,4-difluorobenzyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.272688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9200566
• LogD (pH = 7.4): -0.4789541
• Log P: 2.645987
• 摩尔折射率: 104.5988 cm^3
• 极化性: 40.074257 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.05
• LOG S: -3.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4