N-(2-aminoethyl)-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide

• ChemBase ID: 507037
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCN
• Canonical SMILES: NCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-17-6-7-19(18(14-17)20(24)22-11-10-21)26-16-8-12-23(13-9-16)15-4-2-3-5-15/h6-7,14-16H,2-5,8-13,21H2,1H3,(H,22,24)
• InChIKey: FABSPDDLFOJVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• Synonyms: N-(2-aminoethyl)-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.997974
• LogD (pH = 7.4): -2.4837568
• Log P: 1.3167439
• Molar Refractivity: 102.7736 cm^3
• Polarizability: 40.049397 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: 1.43
• LOG S: -3.06
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7