N-(3-aminopropyl)-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 698418
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C1(C(=O)NCCCN)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: NCCCNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H25N3O/c1-13-5-7-14(8-6-13)19-16(9-2-3-10-16)15(20)18-12-4-11-17/h5-8,19H,2-4,9-12,17H2,1H3,(H,18,20)
• InChIKey: BJALCVDCRKTUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: N-(3-aminopropyl)-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• Synonyms: N-(3-aminopropyl)-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925303
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3093395
• LogD (pH = 7.4): -0.58447057
• Log P: 1.699987
• Molar Refractivity: 83.3647 cm^3
• Polarizability: 31.816505 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.43
• LOG S: -3.28
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6