N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(5-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 625299
• 分子式: C25H35FN4O2
• 平均质量: 442.5694032
• 单一同位素质量: 442.2744046
• SMILES: n1(nccc1C)CCC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCn1nccc1C
• InChI: InChI=1S/C25H35FN4O2/c1-20-8-12-27-30(20)15-11-25(31)29(19-23-6-4-16-32-23)17-21-9-13-28(14-10-21)18-22-5-2-3-7-24(22)26/h2-3,5,7-8,12,21,23H,4,6,9-11,13-19H2,1H3
• InChIKey: UUKRETOUTBWGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(5-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(5-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-(5-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23910332
• LogD (pH = 7.4): 2.0060678
• Log P: 2.7292438
• 摩尔折射率: 135.8635 cm^3
• 极化性: 47.74317 Å^3
• 极化表面积: 50.6 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: 3.72
• LOG S: -3.74
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9