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

• ChemBase编号: 513231
• 分子式: C25H35FN4O2
• 平均质量: 442.5694032
• 单一同位素质量: 442.2744046
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H35FN4O2/c1-19-14-20(2)30(27-19)18-25(31)29(17-23-7-5-13-32-23)15-21-9-11-28(12-10-21)16-22-6-3-4-8-24(22)26/h3-4,6,8,14,21,23H,5,7,9-13,15-18H2,1-2H3
• InChIKey: VMABTBNMNUIBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13132805
• LogD (pH = 7.4): 1.9003981
• Log P: 2.6236012
• 摩尔折射率: 135.7556 cm^3
• 极化性: 47.663647 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8