1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase ID: 751479
• Molecular Formular: C21H29ClN6O
• Molecular Mass: 416.94756
• Monoisotopic Mass: 416.20913726
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(CC1)c(Cl)ccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C21H29ClN6O/c1-16-7-11-26(12-8-16)15-20-23-24-25-28(20)10-3-6-21(29)27-13-9-18-17(14-27)4-2-5-19(18)22/h2,4-5,16H,3,6-15H2,1H3
• InChIKey: FBGSWGKAHNGITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC Traditional name: 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• Synonyms: 5-chloro-2-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.081233
• LogD (pH = 7.4): 2.3921013
• Log P: 2.5171332
• Molar Refractivity: 127.9765 cm^3
• Polarizability: 43.923492 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.98
• LOG S: -3.48
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6