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

• ChemBase编号: 700193
• 分子式: C18H33N3O4
• 平均质量: 355.47232
• 单一同位素质量: 355.24710655
• SMILES: N(C(=O)CNC(=O)C)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CNC(=O)C)CC1CCCO1
• InChI: InChI=1S/C18H33N3O4/c1-15(22)19-12-18(23)21(14-17-4-3-10-25-17)13-16-5-7-20(8-6-16)9-11-24-2/h16-17H,3-14H2,1-2H3,(H,19,22)
• InChIKey: VVYQEXHVCUNMJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.297507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9349623
• LogD (pH = 7.4): -2.2702446
• Log P: -0.829199
• 摩尔折射率: 96.6301 cm^3
• 极化性: 37.78578 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.46
• LOG S: -0.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8