N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 450129
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: n1nc2c(n1CCCNC(=O)c1ccc(OC3CCN(C(=O)C4CC4)CC3)cc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCCn1nnc2c1cccc2)C1CC1
• InChI: InChI=1S/C25H29N5O3/c31-24(26-14-3-15-30-23-5-2-1-4-22(23)27-28-30)18-8-10-20(11-9-18)33-21-12-16-29(17-13-21)25(32)19-6-7-19/h1-2,4-5,8-11,19,21H,3,6-7,12-17H2,(H,26,31)
• InChIKey: RQIITUSUFIRPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2367759
• LogD (pH = 7.4): 2.2367806
• Log P: 2.2367806
• Molar Refractivity: 135.7883 cm^3
• Polarizability: 48.720238 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: 1.56
• LOG S: -6.01
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8