1-methyl-4-(1-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine

• ChemBase ID: 731074
• Molecular Formular: C20H36N8O
• Molecular Mass: 404.55284
• Monoisotopic Mass: 404.30120781
• SMILES: n1nn(cn1)CCCN1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCCn1cnnn1
• InChI: InChI=1S/C20H36N8O/c1-24-12-14-26(15-13-24)20(29)18-4-2-8-27(16-18)19-5-10-25(11-6-19)7-3-9-28-17-21-22-23-28/h17-19H,2-16H2,1H3
• InChIKey: HNTYZKJKQUBPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(1-{1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine
• Synonyms: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[3-(1H-tetrazol-1-yl)propyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -7.616823
• LogD (pH = 7.4): -3.917207
• Log P: -0.82533073
• Molar Refractivity: 127.7638 cm^3
• Polarizability: 43.91766 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.57
• LOG S: -2.64
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 6