1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}piperidine-3-carbonitrile

• ChemBase编号: 689381
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-17-4-2-6-19(14-17)23-12-10-22(11-13-23)9-7-20(25)24-8-3-5-18(15-21)16-24/h2,4,6,14,18H,3,5,7-13,16H2,1H3
• InChIKey: ZSSLGSJBYNPOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}piperidine-3-carbonitrile
• 别名: 1-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-3-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49462184
• LogD (pH = 7.4): 1.2782851
• Log P: 2.0842032
• 摩尔折射率: 101.1847 cm^3
• 极化性: 38.292755 Å^3
• 极化表面积: 50.58 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: 1.95
• LOG S: -3.61
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4