dimethyl[2-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase ID: 358529
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-24(2)14-15-25-13-10-23-21(25)18-8-11-26(12-9-18)22(27)20-16-19(20)17-6-4-3-5-7-17/h3-7,10,13,18-20H,8-9,11-12,14-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: QHGLGQOXVOCDJS-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3618355
• LogD (pH = 7.4): 0.6030989
• Log P: 2.1343005
• Molar Refractivity: 108.4096 cm^3
• Polarizability: 41.876404 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6