N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 656857
• Molecular Formular: C20H26ClN5O3
• Molecular Mass: 419.90514
• Monoisotopic Mass: 419.1724174
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H26ClN5O3/c1-29-18-6-5-16(11-17(18)21)24-19(27)7-4-15-3-2-9-25(12-15)20(28)8-10-26-14-22-13-23-26/h5-6,11,13-15H,2-4,7-10,12H2,1H3,(H,24,27)
• InChIKey: BOIFGAFLBKLPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7346586
• LogD (pH = 7.4): 1.7348986
• Log P: 1.7349017
• Molar Refractivity: 123.5614 cm^3
• Polarizability: 42.25759 Å^3
• Polar Surface Area: 89.35 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: 1.99
• LOG S: -4.45
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7