N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-4-carbonyl)piperidin-4-amine

• ChemBase ID: 497584
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(NCC2Cc3c(OC2)cc(cc3)OC)CC1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-3-2-18-12-16(15-28-21(18)13-20)14-24-19-6-10-25(11-7-19)22(26)17-4-8-23-9-5-17/h2-5,8-9,13,16,19,24H,6-7,10-12,14-15H2,1H3
• InChIKey: UGBXPHRWSHWKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-4-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-4-carbonyl)piperidin-4-amine
• Synonyms: 1-isonicotinoyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8976289
• LogD (pH = 7.4): -1.2536576
• Log P: 1.3281125
• Molar Refractivity: 107.8645 cm^3
• Polarizability: 41.617634 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.97
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5