{[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 346578
• Molecular Formular: C19H36N6
• Molecular Mass: 348.52934
• Monoisotopic Mass: 348.30014518
• SMILES: n1nc(cn1CC1CCN(CC(CN2CCCC2)(C)C)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H36N6/c1-19(2,15-23-8-4-5-9-23)16-24-10-6-17(7-11-24)13-25-14-18(12-20-3)21-22-25/h14,17,20H,4-13,15-16H2,1-3H3
• InChIKey: MAZJDPVWTNFVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methyl}(methyl)amine
• Synonyms: 1-(1-{[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.694718
• LogD (pH = 7.4): -2.4481647
• Log P: 1.6035345
• Molar Refractivity: 115.4981 cm^3
• Polarizability: 40.609413 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -1.42
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 11