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

• ChemBase编号: 384644
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: C(=O)(N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)Cn1nccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1cccn1)CC1CCCN1CC
• InChI: InChI=1S/C21H37N5O2/c1-3-24-10-4-6-20(24)17-25(21(27)18-26-11-5-9-22-26)16-19-7-12-23(13-8-19)14-15-28-2/h5,9,11,19-20H,3-4,6-8,10,12-18H2,1-2H3
• InChIKey: CAOUOTKSFUNTGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.327828
• LogD (pH = 7.4): -1.956622
• Log P: 0.80094707
• 摩尔折射率: 123.9531 cm^3
• 极化性: 43.781162 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -0.29
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8