N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 379336
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H29N7O/c1-25-11-8-19(9-12-25)26-10-2-3-18(14-26)22-20(28)17-6-4-16(5-7-17)13-27-15-21-23-24-27/h4-7,15,18-19H,2-3,8-14H2,1H3,(H,22,28)
• InChIKey: OIFCVIXUMZUBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0694294
• LogD (pH = 7.4): -1.4032816
• Log P: 0.66251636
• Molar Refractivity: 122.8037 cm^3
• Polarizability: 41.436382 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.23
• LOG S: -2.33
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5