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

• ChemBase ID: 652345
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3561883
• LogD (pH = 7.4): -1.696259
• Log P: -0.24255985
• Molar Refractivity: 110.341 cm^3
• Polarizability: 41.640858 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.42
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6