1-(2-{4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 635070
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H28N8O/c27-18(25-6-1-16(2-7-25)13-24-10-5-20-15-24)17-14-26(22-21-17)12-11-23-8-3-19-4-9-23/h5,10,14-16,19H,1-4,6-9,11-13H2
• InChIKey: YKEKNHYGRNBCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-[2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.116747
• LogD (pH = 7.4): -2.3301306
• Log P: -0.4375218
• Molar Refractivity: 114.7832 cm^3
• Polarizability: 39.076305 Å^3
• Polar Surface Area: 84.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.92
• LOG S: -1.59
• Polar Surface Area: 84.11 Å^2
• Rotatable Bonds: 6