N-[2-(dimethylamino)ethyl]-3-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase编号: 838122
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: N1(C(=O)CO)CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)Oc1cc(ccc1OC)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H29N3O5/c1-21(2)11-8-20-19(25)14-4-5-16(26-3)17(12-14)27-15-6-9-22(10-7-15)18(24)13-23/h4-5,12,15,23H,6-11,13H2,1-3H3,(H,20,25)
• InChIKey: JCPWEXOBJONORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[(1-glycoloylpiperidin-4-yl)oxy]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.596532
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7004623
• LogD (pH = 7.4): -1.951886
• Log P: -0.8126834
• 摩尔折射率: 102.4031 cm^3
• 极化性: 39.287075 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.95
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8