1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 638777
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-3-11-24-14-18(16(2)22-24)19(25)23-12-9-20(15-21,10-13-23)17-7-5-4-6-8-17/h4-8,14H,3,9-13H2,1-2H3
• InChIKey: ZXVDWXWMWWXPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5305426
• LogD (pH = 7.4): 2.530675
• Log P: 2.5306766
• 摩尔折射率: 109.6545 cm^3
• 极化性: 36.933094 Å^3
• 极化表面积: 61.92 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: 0
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4