N-[(4-fluorophenyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 576062
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H29FN4O/c26-23-9-6-20(7-10-23)16-27-24(31)11-8-19-12-14-30(15-13-19)18-22-17-28-29-25(22)21-4-2-1-3-5-21/h1-7,9-10,17,19H,8,11-16,18H2,(H,27,31)(H,28,29)
• InChIKey: UCBIFOZETLLKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.373085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96217716
• LogD (pH = 7.4): 2.464955
• Log P: 4.2420917
• 摩尔折射率: 122.1582 cm^3
• 极化性: 47.752403 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.98
• LOG S: -4.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8