2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 568072
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2sc(cc2)C2CCCC2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H26N4OS/c21-19(25)17-6-3-9-22-20(17)24-12-10-23(11-13-24)14-16-7-8-18(26-16)15-4-1-2-5-15/h3,6-9,15H,1-2,4-5,10-14H2,(H2,21,25)
• InChIKey: HRNCNPKQMITNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(5-cyclopentyl-2-thienyl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5326092
• LogD (pH = 7.4): 3.2052763
• Log P: 3.596049
• 摩尔折射率: 106.7259 cm^3
• 极化性: 40.054527 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5