N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 437355
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(c2cc(C(=O)NC3(CN4CCOCC4)CCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c25-18(16-4-3-5-17(12-16)24-14-20-21-15-24)22-19(6-1-2-7-19)13-23-8-10-26-11-9-23/h3-5,12,14-15H,1-2,6-11,13H2,(H,22,25)
• InChIKey: RTWXIFWGLGRSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(4-morpholinylmethyl)cyclopentyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5482138
• LogD (pH = 7.4): 0.7927125
• Log P: 0.92888963
• Molar Refractivity: 111.5941 cm^3
• Polarizability: 38.5448 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.53
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5