N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 543135
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C27H35N5O/c1-20-6-2-3-7-22(20)14-17-31-15-12-21(13-16-31)19-32(24-8-4-5-9-24)27(33)23-10-11-25-26(18-23)29-30-28-25/h2-3,6-7,10-11,18,21,24H,4-5,8-9,12-17,19H2,1H3,(H,28,29,30)
• InChIKey: PGBADHFPPXVBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.170802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6644081
• LogD (pH = 7.4): 3.0723283
• Log P: 3.7455924
• Molar Refractivity: 134.021 cm^3
• Polarizability: 51.921062 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -5.53
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7