N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 614821
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1(nnnc1)CC(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1cnnn1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N6O2/c1-29-10-9-26(21(28)15-27-16-22-23-24-27)14-17-5-4-8-25(13-17)20-11-18-6-2-3-7-19(18)12-20/h2-3,6-7,16-17,20H,4-5,8-15H2,1H3
• InChIKey: KPBIITBUEUQTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3145866
• LogD (pH = 7.4): -1.0155181
• Log P: 1.0658826
• Molar Refractivity: 124.796 cm^3
• Polarizability: 42.596348 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -3.81
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8