1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 480424
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H27N5O3/c1-26-17-8-7-15(11-18(17)27-2)22-16-5-3-9-23(12-16)19(25)6-4-10-24-14-20-13-21-24/h7-8,11,13-14,16,22H,3-6,9-10,12H2,1-2H3
• InChIKey: JKCJLLWQCOCZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: N-(3,4-dimethoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61245435
• LogD (pH = 7.4): 0.7807433
• Log P: 0.783374
• Molar Refractivity: 115.7105 cm^3
• Polarizability: 39.108402 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -3.21
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6