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

• ChemBase编号: 676305
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C(=O)(Cn1nccc1)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1cccn1)CC1CCCO1
• InChI: InChI=1S/C19H32N4O3/c1-25-13-11-21-9-5-17(6-10-21)14-22(15-18-4-2-12-26-18)19(24)16-23-8-3-7-20-23/h3,7-8,17-18H,2,4-6,9-16H2,1H3
• InChIKey: ZMUWWKLQUMAGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7273574
• LogD (pH = 7.4): -1.0625281
• Log P: 0.3785191
• 摩尔折射率: 112.2289 cm^3
• 极化性: 39.278816 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.95
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8