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

• ChemBase ID: 461069
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(Cc3cc(OC)ccc3)CC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N3O3/c1-31-25-7-4-5-20(17-25)19-29-15-12-24(13-16-29)32-23-10-8-21(9-11-23)26(30)28-18-22-6-2-3-14-27-22/h2-11,14,17,24H,12-13,15-16,18-19H2,1H3,(H,28,30)
• InChIKey: WHNNTTMERJKMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4618215
• LogD (pH = 7.4): 2.2529478
• Log P: 3.0717714
• Molar Refractivity: 124.9567 cm^3
• Polarizability: 48.328346 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.3
• LOG S: -4.99
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7