4-chloro-N,N-diethyl-3-[3-(1-methylpiperidin-3-yl)propanamido]benzamide

• ChemBase编号: 558505
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: C(=O)(c1cc(NC(=O)CCC2CN(CCC2)C)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)CCC1CCCN(C1)C)Cl)CC
• InChI: InChI=1S/C20H30ClN3O2/c1-4-24(5-2)20(26)16-9-10-17(21)18(13-16)22-19(25)11-8-15-7-6-12-23(3)14-15/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,22,25)
• InChIKey: DFYLILVZIBQQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-[3-(1-methylpiperidin-3-yl)propanamido]benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-[3-(1-methylpiperidin-3-yl)propanamido]benzamide
• 别名: 4-chloro-N,N-diethyl-3-{[3-(1-methylpiperidin-3-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.551834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21932025
• LogD (pH = 7.4): 1.3297422
• Log P: 3.024359
• 摩尔折射率: 108.9202 cm^3
• 极化性: 40.981323 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7