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

• ChemBase ID: 560757
• Molecular Formular: C17H30N8O2
• Molecular Mass: 378.4725
• Monoisotopic Mass: 378.24917224
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N(C)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C17H30N8O2/c1-21(2)17(27)24-11-9-23(10-12-24)16(26)14-25-15(18-19-20-25)13-22-7-5-3-4-6-8-22/h3-14H2,1-2H3
• InChIKey: CVXMUCIEPSWXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2449303
• LogD (pH = 7.4): -1.1086155
• Log P: -1.031577
• Molar Refractivity: 114.6389 cm^3
• Polarizability: 38.557125 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.53
• LOG S: -2.41
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4