N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

• ChemBase ID: 526992
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1cc2c(cc1)CNCC2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2c(c1)CCNC2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O/c1-25-12-7-21(8-13-25)26(16-17-4-9-23-10-5-17)22(27)19-2-3-20-15-24-11-6-18(20)14-19/h2-5,9-10,14,21,24H,6-8,11-13,15-16H2,1H3
• InChIKey: NKRXVTFGMMVCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
• IUPAC Traditional name: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
• Synonyms: N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1,2,3,4-tetrahydro-6-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.618236
• LogD (pH = 7.4): -1.3818909
• Log P: 1.4030824
• Molar Refractivity: 109.3942 cm^3
• Polarizability: 41.788784 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: 0.5
• LOG S: -0.99
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4