3-(cyclopropylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 841852
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C1(C(=O)O)(CN(Cc2n(ccn2)CCC)CCC1)CC1CC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H27N3O2/c1-2-8-20-10-7-18-15(20)12-19-9-3-6-17(13-19,16(21)22)11-14-4-5-14/h7,10,14H,2-6,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: MBTKPXBPINLUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.82
• LOG S: -5.91
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.18513525
• LogD (pH = 7.4): -0.23121156
• Log P: -0.18126824
• Molar Refractivity: 85.7291 cm^3
• Polarizability: 33.42501 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.3075397
• H Acceptors: 4
• H Donor: 1