N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 345498
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C22H29N5O/c28-21(19-4-1-3-18(16-19)15-17-5-11-23-12-6-17)27-13-7-20(8-14-27)26-22-24-9-2-10-25-22/h1-4,9-10,16-17,20,23H,5-8,11-15H2,(H,24,25,26)
• InChIKey: CWIHMTAPKHUOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-{1-[3-(4-piperidinylmethyl)benzoyl]-4-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3760014
• LogD (pH = 7.4): -0.91588914
• Log P: 1.858808
• Molar Refractivity: 113.2769 cm^3
• Polarizability: 42.352455 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.36
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5