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

• ChemBase编号: 750891
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-13(23)22-9-6-15(7-10-22)25-17-5-4-14(12-16(17)19)18(24)20-8-11-21(2)3/h4-5,12,15H,6-11H2,1-3H3,(H,20,24)
• InChIKey: VCVPDUJKWKUGHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.7662806
• 摩尔折射率: 99.0425 cm^3
• 极化性: 38.02228 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1214983
• LogD (pH = 7.4): -0.37292185

Provided by Chembridge

• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1