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

• ChemBase ID: 750713
• Molecular Formular: C21H30N6O3
• Molecular Mass: 414.5013
• Monoisotopic Mass: 414.23793885
• SMILES: c1(n(nnn1)CCCC(=O)NCC1Oc2c(OC1)cccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H30N6O3/c1-16-8-11-26(12-9-16)14-20-23-24-25-27(20)10-4-7-21(28)22-13-17-15-29-18-5-2-3-6-19(18)30-17/h2-3,5-6,16-17H,4,7-15H2,1H3,(H,22,28)
• InChIKey: VVPAYSPRJAPNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011505
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.13622886
• LogD (pH = 7.4): 1.1746393
• Log P: 1.2996713
• Molar Refractivity: 125.0694 cm^3
• Polarizability: 43.431496 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.54
• LOG S: -3.47
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8