2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase ID: 585673
• Molecular Formular: C18H26ClN7O
• Molecular Mass: 391.89834
• Monoisotopic Mass: 391.18873617
• SMILES: n1(c(nnn1)N)CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cn1nnnc1N)C
• InChI: InChI=1S/C18H26ClN7O/c1-24(17(27)13-26-18(20)21-22-23-26)11-15-3-2-9-25(12-15)10-8-14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H2,20,21,23)
• InChIKey: CQYNNIKBBRJMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.25
• LOG S: -3.12
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.7775081
• LogD (pH = 7.4): -0.235971
• Log P: 1.4725711
• Molar Refractivity: 119.7512 cm^3
• Polarizability: 40.208904 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.289206
• H Acceptors: 6
• H Donor: 1