2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(3-methylphenyl)methyl]benzamide

• ChemBase编号: 538166
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C23H28N2O4/c1-17-6-5-7-18(14-17)15-24-23(27)20-8-3-4-9-21(20)29-19-10-12-25(13-11-19)22(26)16-28-2/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: JIZRSGMFZUMNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(3-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(3-methylphenyl)methyl]benzamide
• 别名: 2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.112884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2073643
• LogD (pH = 7.4): 2.2073643
• Log P: 2.2073643
• 摩尔折射率: 112.3258 cm^3
• 极化性: 42.943085 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6