N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 779550
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O/c27-23(22-11-3-9-20-8-1-2-10-21(20)22)25-15-19-7-5-13-26(17-19)16-18-6-4-12-24-14-18/h1-4,6,8-12,14,19H,5,7,13,15-17H2,(H,25,27)
• InChIKey: XFTQDYKLTOGEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-{[1-(3-pyridinylmethyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34962296
• LogD (pH = 7.4): 2.1212807
• Log P: 3.0728033
• Molar Refractivity: 109.1093 cm^3
• Polarizability: 43.115463 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5