2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 612217
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(C(=O)NC2CCN(Cc3cnccc3)CC2)Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-25-16-19-7-3-2-6-18(19)13-21(25)22(27)24-20-8-11-26(12-9-20)15-17-5-4-10-23-14-17/h2-7,10,14,20-21H,8-9,11-13,15-16H2,1H3,(H,24,27)
• InChIKey: IIHBSNRBOFVAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-methyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3344743
• LogD (pH = 7.4): 0.7870921
• Log P: 1.594811
• Molar Refractivity: 108.3659 cm^3
• Polarizability: 42.09091 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.54
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4