2-{4-[3-(cyclopentylcarbamoyl)propanoyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 462602
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(C(=O)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H27N5O3/c20-18(27)15-6-3-9-21-19(15)24-12-10-23(11-13-24)17(26)8-7-16(25)22-14-4-1-2-5-14/h3,6,9,14H,1-2,4-5,7-8,10-13H2,(H2,20,27)(H,22,25)
• InChIKey: SUKXQJGIWSSFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cyclopentylcarbamoyl)propanoyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(cyclopentylcarbamoyl)propanoyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-(cyclopentylamino)-4-oxobutanoyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.733462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16361322
• LogD (pH = 7.4): -0.023120862
• Log P: -0.020972945
• 摩尔折射率: 102.0683 cm^3
• 极化性: 38.35838 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.95
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 6