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

• ChemBase编号: 546677
• 分子式: C24H33FN4O2
• 平均质量: 428.5428232
• 单一同位素质量: 428.25875454
• SMILES: N(C(=O)CCn1nccc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCn1cccn1
• InChI: InChI=1S/C24H33FN4O2/c25-23-7-2-1-5-21(23)18-27-13-8-20(9-14-27)17-28(19-22-6-3-16-31-22)24(30)10-15-29-12-4-11-26-29/h1-2,4-5,7,11-12,20,22H,3,6,8-10,13-19H2
• InChIKey: UHMFXLWPBJGDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyrazol-1-yl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-(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): 0.039791603
• LogD (pH = 7.4): 1.8065095
• Log P: 2.5296824
• 摩尔折射率: 130.7138 cm^3
• 极化性: 45.982635 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: 3.45
• LOG S: -3.32
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9