1,5-dimethyl-4-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 393469
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H29N5O/c1-16-17(12-18(13-20)21(16)2)14-22-8-10-23(11-9-22)15-19(25)24-6-4-3-5-7-24/h12H,3-11,14-15H2,1-2H3
• InChIKey: LPZQKURCQBRNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81150717
• LogD (pH = 7.4): 0.7452874
• Log P: 1.0097399
• 摩尔折射率: 100.8973 cm^3
• 极化性: 38.293472 Å^3
• 极化表面积: 55.51 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.75
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 4