3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 496003
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H29N5O3/c1-32-20-8-4-6-19(14-20)15-25-23(30)12-11-18-7-5-13-28(16-18)24(31)17-29-26-21-9-2-3-10-22(21)27-29/h2-4,6,8-10,14,18H,5,7,11-13,15-17H2,1H3,(H,25,30)
• InChIKey: FUEDZLJVWQIXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3727453
• LogD (pH = 7.4): 2.3727458
• Log P: 2.3727458
• Molar Refractivity: 132.5721 cm^3
• Polarizability: 47.81847 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: 2.68
• LOG S: -4.5
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7