N-cyclopentyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]benzamide

• ChemBase ID: 389974
• Molecular Formular: C26H33N3O
• Molecular Mass: 403.55972
• Monoisotopic Mass: 403.26236269
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)cccc2)NC1CCCC1
• InChI: InChI=1S/C26H33N3O/c30-26(27-23-7-3-4-8-23)21-9-11-24(12-10-21)28-17-14-25(15-18-28)29-16-13-20-5-1-2-6-22(20)19-29/h1-2,5-6,9-12,23,25H,3-4,7-8,13-19H2,(H,27,30)
• InChIKey: MXJPWVCVIIELKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-cyclopentyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]benzamide
• Synonyms: N-cyclopentyl-4-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0221722
• LogD (pH = 7.4): 2.5262804
• Log P: 4.3014755
• Molar Refractivity: 124.2482 cm^3
• Polarizability: 47.114117 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -6.35
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4