N,N-diethyl-1-[1-(2-methylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 423903
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: c1(nnn(c1)C1CN(CC(C)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)CC(C)C)CC
• InChI: InChI=1S/C16H29N5O/c1-5-20(6-2)16(22)15-12-21(18-17-15)14-8-7-9-19(11-14)10-13(3)4/h12-14H,5-11H2,1-4H3
• InChIKey: MLRRRZSZJOSCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[1-(2-methylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[1-(2-methylpropyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-(1-isobutyl-3-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -2.32
• Polar Surface Area: 54.26 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1395631
• LogD (pH = 7.4): 0.35469997
• Log P: 2.146201
• Molar Refractivity: 100.2899 cm^3
• Polarizability: 33.765217 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6