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

• ChemBase编号: 600818
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-18-14-19(2)27(24-18)17-23(28)25(3)15-20-8-7-12-26(16-20)13-11-21-9-5-6-10-22(21)29-4/h5-6,9-10,14,20H,7-8,11-13,15-17H2,1-4H3
• InChIKey: AAVRSFUTESHWLJ-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-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9386377
• LogD (pH = 7.4): 0.68316966
• Log P: 2.2348568
• 摩尔折射率: 128.4039 cm^3
• 极化性: 44.9584 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: 3.83
• LOG S: -3.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7