4-[4-(cycloheptylcarbamoyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 689371
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1ncncc1C(=O)O)NC1CCCCCC1
• InChI: InChI=1S/C18H26N4O3/c23-17(21-14-5-3-1-2-4-6-14)13-7-9-22(10-8-13)16-15(18(24)25)11-19-12-20-16/h11-14H,1-10H2,(H,21,23)(H,24,25)
• InChIKey: VGKALEFODXPTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cycloheptylcarbamoyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(cycloheptylcarbamoyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-{4-[(cycloheptylamino)carbonyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.468843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.736655
• LogD (pH = 7.4): -0.77882093
• Log P: 1.0474901
• 摩尔折射率: 95.4366 cm^3
• 极化性: 35.74323 Å^3
• 极化表面积: 95.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -4.74
• 极化表面积: 95.42 Å^2