2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

• ChemBase ID: 844934
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: C1(c2ncc(cc2)C)(CN2CCCC2)CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C23H29N3O/c1-19-9-10-21(24-17-19)23(18-25-13-5-6-14-25)11-15-26(16-12-23)22(27)20-7-3-2-4-8-20/h2-4,7-10,17H,5-6,11-16,18H2,1H3
• InChIKey: LCTZDSGYDQHGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• IUPAC Traditional name: 2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• Synonyms: 2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.068444
• LogD (pH = 7.4): 1.5608993
• Log P: 3.3578467
• Molar Refractivity: 109.7453 cm^3
• Polarizability: 42.11802 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -3.94
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4