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

• ChemBase ID: 368807
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N2CC(COC)CCC2)CC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C23H32N4O3/c1-16-20-7-6-19(30-3)13-21(20)25-23(24-16)26-11-8-18(9-12-26)22(28)27-10-4-5-17(14-27)15-29-2/h6-7,13,17-18H,4-5,8-12,14-15H2,1-3H3
• InChIKey: ITBFIVCSGZSMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-{4-[3-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC Traditional name: 7-methoxy-2-{4-[3-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• Synonyms: 7-methoxy-2-(4-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-1-piperidinyl)-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1791735
• LogD (pH = 7.4): 2.3595762
• Log P: 2.3624551
• Molar Refractivity: 117.422 cm^3
• Polarizability: 45.84485 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -4.36
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3