4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(thiolan-3-yl)piperidine

• ChemBase ID: 578624
• Molecular Formular: C18H31N5S
• Molecular Mass: 349.53724
• Monoisotopic Mass: 349.23001702
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(CC1)C1CCSC1
• Canonical SMILES: CC1(C)CCCN1Cc1nnn(c1)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C18H31N5S/c1-18(2)7-3-8-22(18)12-15-13-23(20-19-15)16-4-9-21(10-5-16)17-6-11-24-14-17/h13,16-17H,3-12,14H2,1-2H3
• InChIKey: KXWQDUIZDOCUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(thiolan-3-yl)piperidine
• IUPAC Traditional name: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-(thiolan-3-yl)piperidine
• Synonyms: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(tetrahydro-3-thienyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7130926
• LogD (pH = 7.4): -0.4577905
• Log P: 1.809647
• Molar Refractivity: 113.1297 cm^3
• Polarizability: 39.56923 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -1.9
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4