4-(4-{1-[N-methyl-2-(1H-pyrazol-1-yl)acetamido]-2-(2-methylphenyl)ethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 327276
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)C)Cn1nccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C26H31N5O3/c1-20-6-3-4-7-23(20)18-24(28(2)25(32)19-30-13-5-12-27-30)21-8-14-29(15-9-21)26(33)22-10-16-31(34)17-11-22/h3-7,10-13,16-17,21,24H,8-9,14-15,18-19H2,1-2H3
• InChIKey: BOKSHQLQSXAWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[N-methyl-2-(1H-pyrazol-1-yl)acetamido]-2-(2-methylphenyl)ethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(4-{1-[N-methyl-2-(pyrazol-1-yl)acetamido]-2-(2-methylphenyl)ethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-methyl-N-{2-(2-methylphenyl)-1-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1963512
• LogD (pH = 7.4): 1.1964663
• Log P: 1.1964678
• 摩尔折射率: 143.1068 cm^3
• 极化性: 49.38812 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -4.58
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7