N-[4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 603564
• Molecular Formular: C26H34N6O
• Molecular Mass: 446.58776
• Monoisotopic Mass: 446.27940974
• SMILES: n1nc2c(n1CCCNC1CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC1)cccc2
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C26H34N6O/c33-26(20-6-1-2-7-20)28-22-10-12-23(13-11-22)31-18-14-21(15-19-31)27-16-5-17-32-25-9-4-3-8-24(25)29-30-32/h3-4,8-13,20-21,27H,1-2,5-7,14-19H2,(H,28,33)
• InChIKey: RTQVVRLHISKFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(4-{[3-(1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• Synonyms: N-[4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.575066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7064517
• LogD (pH = 7.4): 1.1315386
• Log P: 3.9450848
• Molar Refractivity: 144.2777 cm^3
• Polarizability: 51.486248 Å^3
• Polar Surface Area: 75.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 3.69
• LOG S: -6.37
• Polar Surface Area: 75.08 Å^2