dimethyl(2-{2-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 322868
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)C2CNCC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)C1CNCC1)C
• InChI: InChI=1S/C17H29N5O/c1-20(2)11-12-21-10-7-19-16(21)14-4-8-22(9-5-14)17(23)15-3-6-18-13-15/h7,10,14-15,18H,3-6,8-9,11-13H2,1-2H3
• InChIKey: KSNKKRKRBRAUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(3-pyrrolidinylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.9820623
• LogD (pH = 7.4): -4.647673
• Log P: -0.25140205
• Molar Refractivity: 92.0434 cm^3
• Polarizability: 35.646145 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.7
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5