6-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 400029
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(ncn1)C1CCN(c2ncc(C(=O)O)cc2)CC1)N1CCCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(26)15-3-4-17(20-12-15)24-9-5-14(6-10-24)16-11-18(22-13-21-16)23-7-1-2-8-23/h3-4,11-14H,1-2,5-10H2,(H,25,26)
• InChIKey: BUSSEJYNNUTKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9779624
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.69781834
• LogD (pH = 7.4): 0.04127438
• Log P: 0.78384596
• 摩尔折射率: 101.2345 cm^3
• 极化性: 36.896034 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.24
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4