dimethyl(3-{2-[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 334139
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(c3n(ccn3)CCCN(C)C)CC1)c2)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C)C
• InChI: InChI=1S/C22H29N5O2/c1-16-24-19-6-5-18(15-20(19)29-16)22(28)27-12-7-17(8-13-27)21-23-9-14-26(21)11-4-10-25(2)3/h5-6,9,14-15,17H,4,7-8,10-13H2,1-3H3
• InChIKey: JYZGMUDOZDOFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-(2-{1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -2.55
• Polar Surface Area: 67.4 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7794864
• LogD (pH = 7.4): -0.9540895
• Log P: 1.3174998
• Molar Refractivity: 113.0085 cm^3
• Polarizability: 43.961586 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6