1-(4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 665875
• Molecular Formular: C23H30N2O3S
• Molecular Mass: 414.5609
• Monoisotopic Mass: 414.19771383
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O3S/c1-16(26)23-9-17(15-29-23)12-24-7-4-5-20(14-24)25-8-6-18-10-21(27-2)22(28-3)11-19(18)13-25/h9-11,15,20H,4-8,12-14H2,1-3H3
• InChIKey: OGQWMKCNUZXABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91376
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0022445
• LogD (pH = 7.4): 2.7519243
• Log P: 3.3183997
• Molar Refractivity: 117.9723 cm^3
• Polarizability: 45.445244 Å^3
• Polar Surface Area: 42.01 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: 3.48
• LOG S: -2.27
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4