1-[(3-methylthiophen-2-yl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 407418
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(nnn(c1)CC1CN(Cc2c(ccs2)C)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)Cc1sccc1C)N1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-15-6-10-26-18(15)14-22-7-4-5-16(11-22)12-24-13-17(20-21-24)19(25)23-8-2-3-9-23/h6,10,13,16H,2-5,7-9,11-12,14H2,1H3
• InChIKey: UXCJCHPRRXAELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylthiophen-2-yl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(3-methylthiophen-2-yl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(3-methyl-2-thienyl)methyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.54893196
• LogD (pH = 7.4): 0.85331833
• Log P: 2.7896097
• Molar Refractivity: 116.0732 cm^3
• Polarizability: 39.371983 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.4
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5