N-(2-hydroxy-3-methoxypropyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 676932
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: C(=O)(NCC(O)COC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: COCC(CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)O
• InChI: InChI=1S/C22H29N3O4/c1-28-16-19(26)14-24-22(27)17-5-7-20(8-6-17)29-21-9-12-25(13-10-21)15-18-4-2-3-11-23-18/h2-8,11,19,21,26H,9-10,12-16H2,1H3,(H,24,27)
• InChIKey: BDKWPGNFGVBKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-hydroxy-3-methoxypropyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.83472294
• LogD (pH = 7.4): 0.63043576
• Log P: 0.8276592
• Molar Refractivity: 110.8869 cm^3
• Polarizability: 43.060356 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.65
• LOG S: -3.4
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 8