N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-acetamido-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 598215
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N(C(=O)CCNC(=O)C)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(=O)NCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-18(27)24-12-8-22(28)26(17-20-5-4-11-23-15-20)16-19-9-13-25(14-10-19)21-6-2-3-7-21/h4-5,11,15,19,21H,2-3,6-10,12-14,16-17H2,1H3,(H,24,27)
• InChIKey: WTACEXKFCPGBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-acetamido-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-acetamido-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N~3~-acetyl-N~1~-[(1-cyclopentyl-4-piperidinyl)methyl]-N~1~-(3-pyridinylmethyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.629135
• LogD (pH = 7.4): -1.6038858
• Log P: 0.89770275
• Molar Refractivity: 110.9002 cm^3
• Polarizability: 43.218292 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.02
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8