dimethyl(3-{2-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 857704
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2nc(ccc2)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C20H29N5O/c1-16-6-4-7-18(22-16)20(26)25-13-8-17(9-14-25)19-21-10-15-24(19)12-5-11-23(2)3/h4,6-7,10,15,17H,5,8-9,11-14H2,1-3H3
• InChIKey: BVUDYKGCQCCQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-(2-{1-[(6-methylpyridin-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9497046
• LogD (pH = 7.4): -1.1242268
• Log P: 1.1473635
• Molar Refractivity: 103.9653 cm^3
• Polarizability: 39.572487 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -2.25
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6