4-[3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 368125
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C23H29N3O5/c1-30-20-7-6-19(21(14-20)31-2)15-24-22(27)8-5-17-4-3-11-25(16-17)23(28)18-9-12-26(29)13-10-18/h6-7,9-10,12-14,17H,3-5,8,11,15-16H2,1-2H3,(H,24,27)
• InChIKey: JXLXGOAZGGXYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.848634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40350312
• LogD (pH = 7.4): 0.40350738
• Log P: 0.40350744
• 摩尔折射率: 117.8241 cm^3
• 极化性: 44.44074 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -4.7
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 6