4-(1-methyl-1H-imidazol-2-yl)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 627373
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: C(=O)([C@H]1N(C2CCN(CC2)C)CCC1)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC[C@H]1C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H33N5O/c1-22-11-7-17(8-12-22)25-10-3-4-18(25)20(26)24-13-5-16(6-14-24)19-21-9-15-23(19)2/h9,15-18H,3-8,10-14H2,1-2H3/t18-/m0/s1
• InChIKey: APJCURLRPGIPBO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• Synonyms: 1-methyl-4-((2S)-2-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-pyrrolidinyl)piperidine (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.990513
• LogD (pH = 7.4): -1.6785876
• Log P: 0.45109513
• Molar Refractivity: 104.5141 cm^3
• Polarizability: 40.44221 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.32
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3