N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 594797
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(Cn1nccc1)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cn1cccn1)C
• InChI: InChI=1S/C21H30N4O2/c1-23(21(26)17-25-12-5-11-22-25)16-18-8-13-24(14-9-18)15-10-19-6-3-4-7-20(19)27-2/h3-7,11-12,18H,8-10,13-17H2,1-2H3
• InChIKey: LTMWNXAQSIESLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2495314
• LogD (pH = 7.4): 0.4116397
• Log P: 1.8623686
• 摩尔折射率: 118.7615 cm^3
• 极化性: 41.433903 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: 2.49
• LOG S: -2.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7