N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 329179
• 分子式: C22H28F2N4O2
• 平均质量: 418.4801264
• 单一同位素质量: 418.2180326
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C22H28F2N4O2/c1-16-8-11-28(26-16)12-9-22(30)27-10-2-3-17(15-27)5-7-21(29)25-14-18-4-6-19(23)20(24)13-18/h4,6,8,11,13,17H,2-3,5,7,9-10,12,14-15H2,1H3,(H,25,29)
• InChIKey: WPMCXFVHTAEZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.221079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0976515
• LogD (pH = 7.4): 2.098713
• Log P: 2.0987265
• 摩尔折射率: 121.1978 cm^3
• 极化性: 41.671993 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8