3-amino-N-{[1-(pentan-3-yl)piperidin-4-yl]methyl}benzamide

• ChemBase ID: 481422
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: N1(CCC(CNC(=O)c2cc(N)ccc2)CC1)C(CC)CC
• Canonical SMILES: CCC(N1CCC(CC1)CNC(=O)c1cccc(c1)N)CC
• InChI: InChI=1S/C18H29N3O/c1-3-17(4-2)21-10-8-14(9-11-21)13-20-18(22)15-6-5-7-16(19)12-15/h5-7,12,14,17H,3-4,8-11,13,19H2,1-2H3,(H,20,22)
• InChIKey: DHURDNXUOAHFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{[1-(pentan-3-yl)piperidin-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-amino-N-{[1-(pentan-3-yl)piperidin-4-yl]methyl}benzamide
• Synonyms: 3-amino-N-{[1-(1-ethylpropyl)piperidin-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9556274
• LogD (pH = 7.4): -0.23639193
• Log P: 2.5244708
• Molar Refractivity: 93.218 cm^3
• Polarizability: 35.362026 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.7
• LOG S: -3.72
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6