3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 407533
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C19H19ClN2O3/c1-13-10-16(20)6-7-17(13)18(23)14-4-2-8-21(11-14)19(24)15-5-3-9-22(25)12-15/h3,5-7,9-10,12,14H,2,4,8,11H2,1H3
• InChIKey: BWXSPKKPFPHSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: (4-chloro-2-methylphenyl){1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.452297
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8941294
• LogD (pH = 7.4): 1.894132
• Log P: 1.8941321
• 摩尔折射率: 97.9762 cm^3
• 极化性: 36.360634 Å^3
• 极化表面积: 64.32 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.51
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3