6-{4-[3-(azocan-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 581291
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C(=O)CCN2CCCCCCC2)CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C20H29N5O/c21-16-18-6-7-19(22-17-18)24-12-14-25(15-13-24)20(26)8-11-23-9-4-2-1-3-5-10-23/h6-7,17H,1-5,8-15H2
• InChIKey: HTOXGCXFUZHEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(azocan-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[3-(azocan-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-[4-(3-azocan-1-ylpropanoyl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2054887
• LogD (pH = 7.4): -0.3069701
• Log P: 2.2561996
• 摩尔折射率: 104.1585 cm^3
• 极化性: 39.45981 Å^3
• 极化表面积: 63.47 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: 1.95
• LOG S: -3.72
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4