3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-hydroxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 734519
• 分子式: C19H28ClN3O4
• 平均质量: 397.89632
• 单一同位素质量: 397.17683407
• SMILES: N1(C(=O)CCO)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H28ClN3O4/c1-22(2)11-8-21-19(26)14-3-4-17(16(20)13-14)27-15-5-9-23(10-6-15)18(25)7-12-24/h3-4,13,15,24H,5-12H2,1-2H3,(H,21,26)
• InChIKey: ACJJDBUUMSAWCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7017338
• LogD (pH = 7.4): -0.9531572
• Log P: 0.18604526
• 摩尔折射率: 105.4441 cm^3
• 极化性: 40.509113 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.05
• LOG S: -3.0
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8