N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 498400
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ncc[nH]1)C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-28(18-22-25-13-14-26-22)23-10-9-21(17-27-23)24(30)29-15-11-20(12-16-29)8-7-19-5-3-2-4-6-19/h2-6,9-10,13-14,17,20H,7-8,11-12,15-16,18H2,1H3,(H,25,26)
• InChIKey: IXBPBSDMAIGNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.885069
• LogD (pH = 7.4): 3.569674
• Log P: 3.5955632
• Molar Refractivity: 120.397 cm^3
• Polarizability: 45.172977 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.52
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7