N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 423074
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)COC)CCC(C(=O)NCCc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-21(2)17-6-4-15(5-7-17)8-11-20-19(24)16-9-12-22(13-10-16)18(23)14-25-3/h4-7,16H,8-14H2,1-3H3,(H,20,24)
• InChIKey: YHQKOCXRNUOVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.919344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7528186
• LogD (pH = 7.4): 0.85253274
• Log P: 0.85396457
• 摩尔折射率: 99.6097 cm^3
• 极化性: 37.793297 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7