3-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 398535
• 分子式: C22H28F2N4O
• 平均质量: 402.4807264
• 单一同位素质量: 402.22311798
• SMILES: n1(c(CN2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)cnc1)C1CC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cncn1C1CC1
• InChI: InChI=1S/C22H28F2N4O/c23-20-7-3-17(10-21(20)24)11-26-22(29)8-4-16-2-1-9-27(13-16)14-19-12-25-15-28(19)18-5-6-18/h3,7,10,12,15-16,18H,1-2,4-6,8-9,11,13-14H2,(H,26,29)
• InChIKey: GOZTYOLDBPZTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-cyclopropylimidazol-4-yl)methyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.1515045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14221753
• LogD (pH = 7.4): 1.7747353
• Log P: 2.6162593
• 摩尔折射率: 108.7862 cm^3
• 极化性: 41.215897 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8