1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase ID: 319342
• Molecular Formular: C21H30N6O3
• Molecular Mass: 414.5013
• Monoisotopic Mass: 414.23793885
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2cc(OC)ccc2)CCC1)CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30N6O3/c1-29-18-6-2-5-17(15-18)19-7-3-9-26(19)21(28)8-4-10-27-20(22-23-24-27)16-25-11-13-30-14-12-25/h2,5-6,15,19H,3-4,7-14,16H2,1H3
• InChIKey: MJYHWHWVCLNWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• Synonyms: 4-[(1-{4-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.77694905
• LogD (pH = 7.4): 0.82456553
• Log P: 0.82520765
• Molar Refractivity: 125.9204 cm^3
• Polarizability: 43.44168 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.73
• LOG S: -1.22
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 7