N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 473135
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: N(C(=O)c1ccncc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccncc1)CC1CCCN1CC
• InChI: InChI=1S/C22H36N4O2/c1-3-25-12-4-5-21(25)18-26(22(27)20-6-10-23-11-7-20)17-19-8-13-24(14-9-19)15-16-28-2/h6-7,10-11,19,21H,3-5,8-9,12-18H2,1-2H3
• InChIKey: BWVMITIJLJSWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.686899
• LogD (pH = 7.4): -1.2778481
• Log P: 1.3350142
• Molar Refractivity: 114.0644 cm^3
• Polarizability: 44.015274 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: 0.15
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7