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

• ChemBase ID: 365713
• Molecular Formular: C19H25ClN6O3
• Molecular Mass: 420.8932
• Monoisotopic Mass: 420.16766637
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H25ClN6O3/c1-29-17-6-5-15(11-16(17)20)22-18(27)7-4-14-3-2-9-25(12-14)19(28)8-10-26-13-21-23-24-26/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,22,27)
• InChIKey: LHPVYJHODJUMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3730268
• LogD (pH = 7.4): 1.3730271
• Log P: 1.3730271
• Molar Refractivity: 122.9605 cm^3
• Polarizability: 41.43467 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -4.08
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7