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

• ChemBase编号: 584248
• 分子式: C24H36FN5O
• 平均质量: 429.5739432
• 单一同位素质量: 429.29038902
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cn1nc(cc1C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H36FN5O/c1-19-14-20(2)30(26-19)18-24(31)29(13-12-27(3)4)16-21-8-7-11-28(15-21)17-22-9-5-6-10-23(22)25/h5-6,9-10,14,21H,7-8,11-13,15-18H2,1-4H3
• InChIKey: YCZHCZHQLUGDBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1122646
• LogD (pH = 7.4): 0.41488415
• Log P: 2.2652135
• 摩尔折射率: 135.4212 cm^3
• 极化性: 47.375 Å^3
• 极化表面积: 44.61 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: 3.71
• LOG S: -2.62
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8