[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 351721
• 分子式: C25H37FN4O
• 平均质量: 428.5858832
• 单一同位素质量: 428.29514004
• SMILES: c1(c(nn(c1)CC)C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H37FN4O/c1-3-30-18-23(20(2)27-30)17-29(19-24-8-6-14-31-24)15-21-10-12-28(13-11-21)16-22-7-4-5-9-25(22)26/h4-5,7,9,18,21,24H,3,6,8,10-17,19H2,1-2H3
• InChIKey: DIKZVMMSHCWWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2607622
• LogD (pH = 7.4): 1.140267
• Log P: 3.6038518
• 摩尔折射率: 136.197 cm^3
• 极化性: 47.965027 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.4
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8