3,5-dimethoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 692122
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-6-4-8-19(24-16)15-25-9-5-7-17(14-25)13-23-22(26)18-10-20(27-2)12-21(11-18)28-3/h4,6,8,10-12,17H,5,7,9,13-15H2,1-3H3,(H,23,26)
• InChIKey: FPFUSORNTRLMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12554903
• LogD (pH = 7.4): 1.5554032
• Log P: 1.980826
• Molar Refractivity: 109.6548 cm^3
• Polarizability: 42.341526 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -4.08
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5