methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate

• ChemBase ID: 560707
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N(C(=O)CCC(=O)OC)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COC(=O)CCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O3/c1-28-22(27)9-8-21(26)25(17-19-5-4-12-23-15-19)16-18-10-13-24(14-11-18)20-6-2-3-7-20/h4-5,12,15,18,20H,2-3,6-11,13-14,16-17H2,1H3
• InChIKey: XKTJYNJKVAYRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate
• Synonyms: methyl 4-[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7901076
• LogD (pH = 7.4): -0.7648585
• Log P: 1.73673
• Molar Refractivity: 109.0597 cm^3
• Polarizability: 42.77666 Å^3
• Polar Surface Area: 62.74 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: 2.0
• LOG S: -2.66
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8