4-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 441923
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)c1cc[n+]([O-])cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H26ClN3O4/c24-20-15-17(22(28)25-18-3-1-2-4-18)5-6-21(20)31-19-9-11-26(12-10-19)23(29)16-7-13-27(30)14-8-16/h5-8,13-15,18-19H,1-4,9-12H2,(H,25,28)
• InChIKey: JDABFFBWCPUABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(1-oxidoisonicotinoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4786785
• LogD (pH = 7.4): 1.4786829
• Log P: 1.478683
• 摩尔折射率: 119.2625 cm^3
• 极化性: 44.737045 Å^3
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -6.76
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5