2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 539142
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C23H30N4O3/c1-15-10-20(25-16(2)24-15)23(28)27-8-5-6-19(14-27)26-9-7-17-11-21(29-3)22(30-4)12-18(17)13-26/h10-12,19H,5-9,13-14H2,1-4H3
• InChIKey: GFAVODRWAIRIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.37088963
• LogD (pH = 7.4): 1.9296048
• Log P: 2.1936214
• Molar Refractivity: 116.5169 cm^3
• Polarizability: 44.265167 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.97
• LOG S: -3.48
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2