3-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 375589
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H26ClN3O4/c24-20-14-16(22(28)25-18-5-1-2-6-18)7-8-21(20)31-19-9-12-26(13-10-19)23(29)17-4-3-11-27(30)15-17/h3-4,7-8,11,14-15,18-19H,1-2,5-6,9-10,12-13H2,(H,25,28)
• InChIKey: IWEROPGYYZZXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1-oxido-3-pyridinyl)carbonyl]-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): 1.47868
• LogD (pH = 7.4): 1.478683
• Log P: 1.478683
• 摩尔折射率: 119.2625 cm^3
• 极化性: 44.737732 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: -6.74
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5