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

• ChemBase编号: 703960
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C20H26N4O2/c21-12-15-3-1-4-17(11-15)16-6-9-24(10-7-16)20(26)18-5-2-8-23(13-18)14-19(22)25/h1,3-4,11,16,18H,2,5-10,13-14H2,(H2,22,25)
• InChIKey: TYENBVBVCPCPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(3-cyanophenyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(3-cyanophenyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(3-cyanophenyl)-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): -1.1483548
• LogD (pH = 7.4): 0.4951587
• Log P: 0.85792315
• 摩尔折射率: 100.2456 cm^3
• 极化性: 38.585068 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.08
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 4