N-ethyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 367670
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C(=O)(N(CC1OCCC1)CC)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CC1CCCO1)CC
• InChI: InChI=1S/C22H32N2O5/c1-3-23(15-20-5-4-14-28-20)22(26)17-6-8-18(9-7-17)29-19-10-12-24(13-11-19)21(25)16-27-2/h6-9,19-20H,3-5,10-16H2,1-2H3
• InChIKey: CAJJJRWXSQBHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-ethyl-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9685427
• LogD (pH = 7.4): 0.9685429
• Log P: 0.9685429
• 摩尔折射率: 110.572 cm^3
• 极化性: 42.626396 Å^3
• 极化表面积: 68.31 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: 1.21
• LOG S: -2.17
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6