3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 553111
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H29N5O3/c27-20(22-14-17-4-3-13-29-17)8-7-16-9-11-25(12-10-16)21(28)15-26-23-18-5-1-2-6-19(18)24-26/h1-2,5-6,16-17H,3-4,7-15H2,(H,22,27)
• InChIKey: WRLLVFMIOXHSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.668192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1465787
• LogD (pH = 7.4): 1.1465793
• Log P: 1.1465793
• Molar Refractivity: 119.828 cm^3
• Polarizability: 43.047184 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.69
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7