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

• ChemBase编号: 724169
• 分子式: C21H28F2N4O
• 平均质量: 390.4700264
• 单一同位素质量: 390.22311798
• SMILES: n1n(ccc1)CCCN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H28F2N4O/c22-19-7-5-18(14-20(19)23)15-24-21(28)8-6-17-4-1-10-26(16-17)11-3-13-27-12-2-9-25-27/h2,5,7,9,12,14,17H,1,3-4,6,8,10-11,13,15-16H2,(H,24,28)
• InChIKey: ZJZBYNBTIPVRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6912507
• LogD (pH = 7.4): 0.60417575
• Log P: 2.690555
• 摩尔折射率: 117.0912 cm^3
• 极化性: 40.0978 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9