2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline

• ChemBase ID: 758961
• Molecular Formular: C29H34N6O2
• Molecular Mass: 498.61926
• Monoisotopic Mass: 498.27432436
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCC(c3nc4c([nH]3)cccc4)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H34N6O2/c1-3-37-22-10-11-24-23(17-22)19(2)30-29(33-24)35-14-6-7-21(18-35)28(36)34-15-12-20(13-16-34)27-31-25-8-4-5-9-26(25)32-27/h4-5,8-11,17,20-21H,3,6-7,12-16,18H2,1-2H3,(H,31,32)
• InChIKey: YGHLVRNMVYDLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• IUPAC Traditional name: 2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• Synonyms: 2-(3-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-piperidinyl)-6-ethoxy-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.75532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8364365
• LogD (pH = 7.4): 4.086791
• Log P: 4.090852
• Molar Refractivity: 143.9693 cm^3
• Polarizability: 57.24384 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.93
• LOG S: -8.43
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3