N-[2-(dimethylamino)ethyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N-methylpiperidin-3-amine

• ChemBase ID: 474726
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1ccc(o1)Cn1cncc1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-21(2)11-12-22(3)16-5-4-9-24(13-16)19(25)18-7-6-17(26-18)14-23-10-8-20-15-23/h6-8,10,15-16H,4-5,9,11-14H2,1-3H3
• InChIKey: YAUWNCJTMBDESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-N-methylpiperidin-3-amine
• Synonyms: N-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4789507
• LogD (pH = 7.4): -1.3852662
• Log P: 0.58401877
• Molar Refractivity: 102.9117 cm^3
• Polarizability: 38.949265 Å^3
• Polar Surface Area: 57.75 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: 0.1
• LOG S: -3.22
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 7