2-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 852350
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(27)15-4-8-21-18(14-15)17-5-9-22-20(23-17)25-12-6-16(7-13-25)24-10-2-1-3-11-24/h4-5,8-9,14,16H,1-3,6-7,10-13H2,(H,26,27)
• InChIKey: FCHHSXSTPUXROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-[2-(1,4'-bipiperidin-1'-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.625486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16289131
• LogD (pH = 7.4): -0.16092226
• Log P: -0.15929879
• 摩尔折射率: 104.1815 cm^3
• 极化性: 40.548336 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.64
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4