1-[1-({1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 827220
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1)O
• InChI: InChI=1S/C21H29N5O2/c1-16(27)20-15-26(23-22-20)14-17-8-12-25(13-9-17)21(28)18-4-6-19(7-5-18)24-10-2-3-11-24/h4-7,15-17,27H,2-3,8-14H2,1H3
• InChIKey: YESLBIYRAQQCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-({1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-[1-({1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9798313
• LogD (pH = 7.4): 1.9853623
• Log P: 1.9854333
• Molar Refractivity: 121.2864 cm^3
• Polarizability: 41.01294 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.81
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5