N-(3-cyanophenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 624748
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H21N5O/c19-14-16-3-1-4-17(13-16)21-18(24)22-10-5-15(6-11-22)7-12-23-9-2-8-20-23/h1-4,8-9,13,15H,5-7,10-12H2,(H,21,24)
• InChIKey: QCSWQHULCRJKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-cyanophenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.059783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.245681
• LogD (pH = 7.4): 2.2458146
• Log P: 2.2458172
• 摩尔折射率: 105.0331 cm^3
• 极化性: 34.818413 Å^3
• 极化表面积: 73.95 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.46
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4