N,N-diethyl-1-({1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 561314
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: c1(nnn(c1)CC1CN(C(=O)/C=C/c2sccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)/C=C/c1cccs1)CC
• InChI: InChI=1S/C20H27N5O2S/c1-3-23(4-2)20(27)18-15-25(22-21-18)14-16-7-5-11-24(13-16)19(26)10-9-17-8-6-12-28-17/h6,8-10,12,15-16H,3-5,7,11,13-14H2,1-2H3/b10-9+
• InChIKey: MYLKNKLFRGZZRL-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-({1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-({1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-({1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.445859
• LogD (pH = 7.4): 2.44586
• Log P: 2.44586
• Molar Refractivity: 123.063 cm^3
• Polarizability: 41.638157 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -4.37
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5