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

• ChemBase ID: 735555
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)[C@H]2NCCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1CCCN1)C
• InChI: InChI=1S/C18H31N5O/c1-21(2)10-4-11-22-14-9-20-17(22)15-6-12-23(13-7-15)18(24)16-5-3-8-19-16/h9,14-16,19H,3-8,10-13H2,1-2H3/t16-/m0/s1
• InChIKey: NYWXRIZUAMPFNB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: dimethyl[3-(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}imidazol-1-yl)propyl]amine
• Synonyms: N,N-dimethyl-3-[2-(1-L-prolylpiperidin-4-yl)-1H-imidazol-1-yl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -7.1841073
• LogD (pH = 7.4): -4.510037
• Log P: 0.119845316
• Molar Refractivity: 96.6528 cm^3
• Polarizability: 37.487324 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -2.91
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6