4-(piperidin-1-ylmethyl)-N-propyl-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 706612
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: C(=O)(N(Cc1cnccc1)CCC)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-2-13-25(18-20-7-6-12-23-16-20)22(26)21-10-8-19(9-11-21)17-24-14-4-3-5-15-24/h6-12,16H,2-5,13-15,17-18H2,1H3
• InChIKey: KTUNBACGKZDMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-N-propyl-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-N-propyl-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(piperidin-1-ylmethyl)-N-propyl-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20517363
• LogD (pH = 7.4): 1.8951643
• Log P: 3.4491322
• Molar Refractivity: 107.3428 cm^3
• Polarizability: 41.079876 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -3.35
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7