4-cyano-N-(3-cyclopentaneamidophenyl)piperidine-1-carboxamide

• ChemBase编号: 651399
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H24N4O2/c20-13-14-8-10-23(11-9-14)19(25)22-17-7-3-6-16(12-17)21-18(24)15-4-1-2-5-15/h3,6-7,12,14-15H,1-2,4-5,8-11H2,(H,21,24)(H,22,25)
• InChIKey: XZJGAWHIWWFNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(3-cyclopentaneamidophenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(3-cyclopentaneamidophenyl)piperidine-1-carboxamide
• 别名: 4-cyano-N-{3-[(cyclopentylcarbonyl)amino]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.044154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.362466
• LogD (pH = 7.4): 2.3624654
• Log P: 2.362466
• 摩尔折射率: 98.2165 cm^3
• 极化性: 36.193085 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 3