1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase ID: 506552
• Molecular Formular: C20H27ClN6O
• Molecular Mass: 402.92098
• Monoisotopic Mass: 402.19348719
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C20H27ClN6O/c1-15-6-9-25(10-7-15)13-19-22-23-24-27(19)14-20(28)26-11-8-16(12-26)17-4-2-3-5-18(17)21/h2-5,15-16H,6-14H2,1H3
• InChIKey: HWXFVHXOSKDQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• Synonyms: 1-[(1-{2-[3-(2-chlorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-4-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1822513
• LogD (pH = 7.4): 2.0903945
• Log P: 2.131672
• Molar Refractivity: 122.7075 cm^3
• Polarizability: 42.090782 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.12
• LOG S: -3.24
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5