2-{3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 505303
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O3/c20-15-3-5-16(6-4-15)26-17-7-10-23(11-8-17)19(25)14-2-1-9-22(12-14)13-18(21)24/h3-6,14,17H,1-2,7-13H2,(H2,21,24)
• InChIKey: WGLFKIKGOBEEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0193843
• LogD (pH = 7.4): 0.6241292
• Log P: 0.98689365
• 摩尔折射率: 100.5274 cm^3
• 极化性: 39.32264 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5