N-[(2S)-2-aminopropyl]-4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide

• ChemBase ID: 649382
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(CCC(Oc2c(cc(C(=O)NC[C@@H](N)C)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC[C@@H](N)C
• InChI: InChI=1S/C21H33N3O3/c1-15(22)14-23-21(25)16-7-8-19(20(13-16)26-2)27-18-9-11-24(12-10-18)17-5-3-4-6-17/h7-8,13,15,17-18H,3-6,9-12,14,22H2,1-2H3,(H,23,25)/t15-/m0/s1
• InChIKey: LYYIPEXNOHCWKB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-aminopropyl]-4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide
• IUPAC Traditional name: N-[(2S)-2-aminopropyl]-4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide
• Synonyms: N-[(2S)-2-aminopropyl]-4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.683814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6066885
• LogD (pH = 7.4): -2.2431629
• Log P: 1.7333188
• Molar Refractivity: 107.1924 cm^3
• Polarizability: 41.88991 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.64
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7