N-[3-(4-methoxyphenyl)propyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase ID: 793105
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H29N3O3/c1-28-20-11-4-16(5-12-20)3-2-14-23-22(27)17-6-13-21(24-15-17)25-18-7-9-19(26)10-8-18/h4-6,11-13,15,18-19,26H,2-3,7-10,14H2,1H3,(H,23,27)(H,24,25)/t18-,19-
• InChIKey: FMXGEMVISCYEIB-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)propyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• Synonyms: 6-[(trans-4-hydroxycyclohexyl)amino]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.543396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4864807
• LogD (pH = 7.4): 2.6078994
• Log P: 2.609709
• Molar Refractivity: 111.499 cm^3
• Polarizability: 41.97894 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.55
• LOG S: -5.03
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 8