4-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 382904
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17-24-15-21(14-18-6-3-2-4-7-18)22(25-17)20-8-5-11-26(16-20)23(28)19-9-12-27(29)13-10-19/h2-4,6-7,9-10,12-13,15,20H,5,8,11,14,16H2,1H3
• InChIKey: OBNYJJOECVPORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: 5-benzyl-2-methyl-4-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8846483
• LogD (pH = 7.4): 1.8847877
• Log P: 1.8847895
• 摩尔折射率: 113.3448 cm^3
• 极化性: 42.127544 Å^3
• 极化表面积: 73.03 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: 0
• Log P: 1.31
• LOG S: -5.66
• 极化表面积: 73.03 Å^2
• 可自由旋转的化学键: 4