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

• ChemBase编号: 503513
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CC)cc1)Cl)NCCN(C)C
• Canonical SMILES: CCN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C18H28ClN3O2/c1-4-22-10-7-15(8-11-22)24-17-6-5-14(13-16(17)19)18(23)20-9-12-21(2)3/h5-6,13,15H,4,7-12H2,1-3H3,(H,20,23)
• InChIKey: SAVGOOKCONWHMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.022178
• LogD (pH = 7.4): -0.5704917
• Log P: 1.8961942
• 摩尔折射率: 99.5199 cm^3
• 极化性: 38.30697 Å^3
• 极化表面积: 44.81 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: 2.8
• LOG S: -4.17
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7