(3R)-3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 763934
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-3-11-25-14-10-23-21(25)17-8-12-26(13-9-17)22(27)20-15-18-6-4-5-7-19(18)16-24-20/h4-7,10,14,17,20,24H,2-3,8-9,11-13,15-16H2,1H3/t20-/m1/s1
• InChIKey: BXRVTSIUMRLXFZ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30238786
• LogD (pH = 7.4): 2.073357
• Log P: 2.7237043
• Molar Refractivity: 108.0231 cm^3
• Polarizability: 41.871838 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5