N,N-dimethyl-2-[4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)piperazin-1-yl]acetamide

• ChemBase ID: 653157
• Molecular Formular: C20H36N8O2
• Molecular Mass: 420.55224
• Monoisotopic Mass: 420.29612243
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(CC(=O)N(C)C)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C20H36N8O2/c1-17-6-9-25(10-7-17)15-18-21-22-23-28(18)8-4-5-19(29)27-13-11-26(12-14-27)16-20(30)24(2)3/h17H,4-16H2,1-3H3
• InChIKey: SACAWWOXYUUPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanoyl)piperazin-1-yl]acetamide
• Synonyms: N,N-dimethyl-2-[4-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.8162556
• LogD (pH = 7.4): -1.022256
• Log P: -0.88576066
• Molar Refractivity: 128.9998 cm^3
• Polarizability: 44.432438 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.01
• LOG S: 0.89
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 8