3-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 314572
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(17-3-1-9-24(26)14-17)23-12-6-16(13-23)15-4-10-22(11-5-15)19-20-7-2-8-21-19/h1-3,7-9,14-16H,4-6,10-13H2
• InChIKey: SRILBKCKGIDMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 2-(4-{1-[(1-oxido-3-pyridinyl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18301168
• LogD (pH = 7.4): 0.18523805
• Log P: 0.18526651
• 摩尔折射率: 100.8811 cm^3
• 极化性: 36.81072 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -4.87
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 3