2,3,4-trimethoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide

• ChemBase ID: 450592
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O4/c1-26-18-10-9-17(19(27-2)20(18)28-3)21(25)23-16-8-6-12-24(14-16)13-15-7-4-5-11-22-15/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,23,25)
• InChIKey: YOXOIKPKFGIOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 2,3,4-trimethoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• Synonyms: 2,3,4-trimethoxy-N-[1-(2-pyridinylmethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5838709
• LogD (pH = 7.4): 1.5925626
• Log P: 1.64703
• Molar Refractivity: 106.5865 cm^3
• Polarizability: 41.267376 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.19
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 4