3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-propanoylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 751340
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: N1(C(=O)CC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H28ClN3O3/c1-4-18(24)23-10-7-15(8-11-23)26-17-6-5-14(13-16(17)20)19(25)21-9-12-22(2)3/h5-6,13,15H,4,7-12H2,1-3H3,(H,21,25)
• InChIKey: FKSHUKRSGBKLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-propanoylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-propanoylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-propionyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4209627
• LogD (pH = 7.4): 0.327614
• Log P: 1.4668164
• 摩尔折射率: 103.6694 cm^3
• 极化性: 39.85699 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5