3-{1-[1-(2,3-dihydro-1H-indene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

• ChemBase ID: 777006
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1n(cc(n1)CCCO)C1CCN(C(=O)C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)C(=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-11-3-6-18-14-24(22-21-18)19-7-9-23(10-8-19)20(26)17-12-15-4-1-2-5-16(15)13-17/h1-2,4-5,14,17,19,25H,3,6-13H2
• InChIKey: IKZJYQLBLUTACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2,3-dihydro-1H-indene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[1-(2,3-dihydro-1H-indene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
• Synonyms: 3-{1-[1-(2,3-dihydro-1H-inden-2-ylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.960429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5407432
• LogD (pH = 7.4): 1.5407481
• Log P: 1.5407481
• Molar Refractivity: 111.3242 cm^3
• Polarizability: 38.24788 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: -2.62
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5