1-[1-(3-aminopropyl)-1H-1,2,3-triazole-4-carbonyl]-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 846622
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nnn(c1)CCCN)C(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: NCCCn1nnc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N6O2/c1-26-16-7-5-14(6-8-16)20-15-4-2-10-23(12-15)18(25)17-13-24(22-21-17)11-3-9-19/h5-8,13,15,20H,2-4,9-12,19H2,1H3
• InChIKey: DEFFYYVAKHLTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-aminopropyl)-1H-1,2,3-triazole-4-carbonyl]-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-[1-(3-aminopropyl)-1,2,3-triazole-4-carbonyl]-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-{[1-(3-aminopropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8399184
• LogD (pH = 7.4): -2.1225617
• Log P: 0.549441
• Molar Refractivity: 112.5906 cm^3
• Polarizability: 37.82571 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -2.24
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 7