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

• ChemBase编号: 448720
• 分子式: C20H30ClN3O3
• 平均质量: 395.9235
• 单一同位素质量: 395.19756952
• SMILES: N1(C(=O)CCC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C20H30ClN3O3/c1-4-5-19(25)24-11-8-16(9-12-24)27-18-7-6-15(14-17(18)21)20(26)22-10-13-23(2)3/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,22,26)
• InChIKey: QPNGXHFWDOUVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-butanoylpiperidin-4-yl)oxy]-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 4-[(1-butanoylpiperidin-4-yl)oxy]-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 4-[(1-butyryl-4-piperidinyl)oxy]-3-chloro-N-[2-(dimethylamino)ethyl]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): -0.97639406
• LogD (pH = 7.4): 0.77218264
• Log P: 1.911385
• 摩尔折射率: 108.2704 cm^3
• 极化性: 41.692635 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5