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

• ChemBase ID: 719601
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H28N4O/c27-22(20-13-18-3-1-2-4-19(18)14-24-20)25-10-7-17(8-11-25)21-23-9-12-26(21)15-16-5-6-16/h1-4,9,12,16-17,20,24H,5-8,10-11,13-15H2/t20-/m1/s1
• InChIKey: DTWBSNZQAURUPT-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8446286
• LogD (pH = 7.4): 1.5301771
• Log P: 2.1803825
• Molar Refractivity: 106.0915 cm^3
• Polarizability: 41.140167 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4