4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 652345
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cc[n+]([O-])cc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C21H32N4O3/c1-2-23-11-3-4-19(23)16-22-20(26)6-5-17-7-12-24(13-8-17)21(27)18-9-14-25(28)15-10-18/h9-10,14-15,17,19H,2-8,11-13,16H2,1H3,(H,22,26)
• InChIKey: UMIOEBQHMLLZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.621125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3561883
• LogD (pH = 7.4): -1.696259
• Log P: -0.24255985
• 摩尔折射率: 110.341 cm^3
• 极化性: 41.640858 Å^3
• 极化表面积: 79.59 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.42
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6