N-[(4-fluorophenyl)methyl]-3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 437593
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1(nccc1)c1cc(c(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C26H31FN4O/c1-20-17-25(31-14-2-13-29-31)9-6-23(20)19-30-15-11-21(12-16-30)5-10-26(32)28-18-22-3-7-24(27)8-4-22/h2-4,6-9,13-14,17,21H,5,10-12,15-16,18-19H2,1H3,(H,28,32)
• InChIKey: LWSHMJIFKSEKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.030108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1046555
• LogD (pH = 7.4): 2.3430727
• Log P: 4.5040717
• 摩尔折射率: 127.1095 cm^3
• 极化性: 48.831207 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8