[3-(cyclopropylmethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-3-yl]methanol

• ChemBase ID: 696743
• Molecular Formular: C17H29N3O
• Molecular Mass: 291.43166
• Monoisotopic Mass: 291.23106256
• SMILES: n1(c(ncc1)C)CCCN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CCCn1ccnc1C)CC1CC1
• InChI: InChI=1S/C17H29N3O/c1-15-18-7-11-20(15)10-3-9-19-8-2-6-17(13-19,14-21)12-16-4-5-16/h7,11,16,21H,2-6,8-10,12-14H2,1H3
• InChIKey: MVNVMFAIMDYIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-[3-(2-methylimidazol-1-yl)propyl]piperidin-3-yl]methanol
• Synonyms: {3-(cyclopropylmethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9499714
• LogD (pH = 7.4): -0.97031844
• Log P: 1.30512
• Molar Refractivity: 85.9695 cm^3
• Polarizability: 33.454338 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -1.79
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7