N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 474234
• 分子式: C24H26F2N4O2
• 平均质量: 440.4856464
• 单一同位素质量: 440.20238253
• SMILES: n1c(CC(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C24H26F2N4O2/c25-19-9-7-17(12-20(19)26)14-27-23(31)10-8-16-4-3-11-30(15-16)24(32)13-22-18-5-1-2-6-21(18)28-29-22/h1-2,5-7,9,12,16H,3-4,8,10-11,13-15H2,(H,27,31)(H,28,29)
• InChIKey: KAFBSXWIRCJVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(1H-indazol-3-ylacetyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.710793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1711528
• LogD (pH = 7.4): 3.17114
• Log P: 3.1711607
• 摩尔折射率: 117.8696 cm^3
• 极化性: 45.500057 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -5.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7