2-{4-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline

• ChemBase ID: 353496
• Molecular Formular: C28H34N4O3
• Molecular Mass: 474.59456
• Monoisotopic Mass: 474.26309097
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C28H34N4O3/c1-20-25-10-3-4-11-26(25)30-28(29-20)31-15-12-22(13-16-31)27(33)32-14-6-7-21(18-32)19-35-24-9-5-8-23(17-24)34-2/h3-5,8-11,17,21-22H,6-7,12-16,18-19H2,1-2H3
• InChIKey: NZXXOMQQJYQXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC Traditional name: 2-{4-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• Synonyms: 2-[4-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.011514
• LogD (pH = 7.4): 4.052925
• Log P: 4.05348
• Molar Refractivity: 136.9307 cm^3
• Polarizability: 53.591568 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.77
• LOG S: -6.26
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5