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

• ChemBase编号: 666769
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-18(26)14-1-5-20-17(13-14)16-2-6-21-19(22-16)24-7-3-15(4-8-24)23-9-11-27-12-10-23/h1-2,5-6,13,15H,3-4,7-12H2,(H,25,26)
• InChIKey: ITPKSIIKEKBOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6257222
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1952168
• LogD (pH = 7.4): -1.463969
• Log P: -1.2017481
• 摩尔折射率: 101.114 cm^3
• 极化性: 39.406654 Å^3
• 极化表面积: 91.68 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 4