N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 440806
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C22H34N4O2/c1-3-25-13-5-6-19(25)16-24-21(27)9-8-18-10-14-26(15-11-18)22(28)20-7-4-12-23-17(20)2/h4,7,12,18-19H,3,5-6,8-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: NSCUIBMMOMZNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0092561
• LogD (pH = 7.4): -0.30532515
• Log P: 1.1489673
• Molar Refractivity: 111.6202 cm^3
• Polarizability: 42.930576 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.5
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6