(1s,4s)-4-{4-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase ID: 464058
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H27N7O/c1-14-12-21-7-6-18(14)24-8-10-25(11-9-24)19(27)17-13-26(23-22-17)16-4-2-15(20)3-5-16/h6-7,12-13,15-16H,2-5,8-11,20H2,1H3/t15-,16+
• InChIKey: VNFJYVVDILKSOA-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{4-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-{4-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• Synonyms: [cis-4-(4-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.968615
• LogD (pH = 7.4): -2.6202533
• Log P: 1.0437317
• Molar Refractivity: 115.5923 cm^3
• Polarizability: 39.122562 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -1.09
• LOG S: -2.27