N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 419851
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1Oc2c(C1)cccc2)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H32N6O2/c1-17-9-12-27(13-10-17)16-21-23-24-25-28(21)11-5-8-22(29)26(2)15-19-14-18-6-3-4-7-20(18)30-19/h3-4,6-7,17,19H,5,8-16H2,1-2H3
• InChIKey: YEGNFBXXQNILOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.45653188
• LogD (pH = 7.4): 1.7674
• Log P: 1.8924321
• Molar Refractivity: 128.7815 cm^3
• Polarizability: 44.569187 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: 7
• H Donor: 0
• Log P: 3.13
• LOG S: -3.08
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8