3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide

• ChemBase ID: 553821
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N(C(=O)c1cc(CN([C@H]2[C@H](O)CCCC2)CC)ccc1)c1ncccc1C
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1cccc(c1)C(=O)Nc1ncccc1C
• InChI: InChI=1S/C22H29N3O2/c1-3-25(19-11-4-5-12-20(19)26)15-17-9-6-10-18(14-17)22(27)24-21-16(2)8-7-13-23-21/h6-10,13-14,19-20,26H,3-5,11-12,15H2,1-2H3,(H,23,24,27)/t19-,20-/m1/s1
• InChIKey: VSDPUKYIMYTLJC-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide
• IUPAC Traditional name: 3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide
• Synonyms: 3-({ethyl[(1R*,2R*)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.924588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7324609
• LogD (pH = 7.4): 2.284078
• Log P: 3.9779088
• Molar Refractivity: 110.4563 cm^3
• Polarizability: 41.796555 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.51
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6