N-[(2S)-2-aminopropyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide

• ChemBase ID: 470072
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c1(C(=O)NC[C@@H](N)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC[C@@H](N)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H29N3O4/c1-13(21)12-22-19(24)17-11-16(26-2)5-6-18(17)27-15-7-9-23(10-8-15)20(25)14-3-4-14/h5-6,11,13-15H,3-4,7-10,12,21H2,1-2H3,(H,22,24)/t13-/m0/s1
• InChIKey: RBAUUSFLBOGGKL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-aminopropyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC Traditional name: N-[(2S)-2-aminopropyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide
• Synonyms: N-[(2S)-2-aminopropyl]-2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5917907
• LogD (pH = 7.4): -1.5749103
• Log P: 0.38530755
• Molar Refractivity: 102.4496 cm^3
• Polarizability: 39.75439 Å^3
• Polar Surface Area: 93.89 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: 0.06
• LOG S: -3.3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7