1-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 314326
• Molecular Formular: C20H35N7O2
• Molecular Mass: 405.5376
• Monoisotopic Mass: 405.2852234
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Cn1nnnc1CN1CCCCCC1)CC
• InChI: InChI=1S/C20H35N7O2/c1-3-25(4-2)20(29)17-10-9-13-26(14-17)19(28)16-27-18(21-22-23-27)15-24-11-7-5-6-8-12-24/h17H,3-16H2,1-2H3
• InChIKey: AVDRYUCCHDIJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-N,N-diethyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8497074
• LogD (pH = 7.4): 0.28660744
• Log P: 0.3636461
• Molar Refractivity: 125.1882 cm^3
• Polarizability: 42.902782 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.95
• LOG S: -0.54
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5