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

• ChemBase编号: 397401
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N(CC1OCCC1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(CC1CCCO1)CC
• InChI: InChI=1S/C22H32N2O5/c1-3-23(15-18-7-6-14-28-18)22(26)19-8-4-5-9-20(19)29-17-10-12-24(13-11-17)21(25)16-27-2/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3
• InChIKey: CFWMNNWZSGDXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-ethyl-2-{[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): 0.9685428
• LogD (pH = 7.4): 0.9685429
• Log P: 0.9685429
• 摩尔折射率: 110.572 cm^3
• 极化性: 42.629044 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: -1.95
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6