3-[4-(3-cyanophenyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 773746
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H24N4O2/c20-12-14-3-1-4-16(11-14)15-6-9-22(10-7-15)18(24)17-5-2-8-23(13-17)19(21)25/h1,3-4,11,15,17H,2,5-10,13H2,(H2,21,25)
• InChIKey: MQGWHUUQOXCAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-cyanophenyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(3-cyanophenyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(3-cyanophenyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.888149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0802306
• LogD (pH = 7.4): 1.0802313
• Log P: 1.0802313
• 摩尔折射率: 95.2867 cm^3
• 极化性: 36.36006 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.38
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 2