N-(3-{4-[(1-benzothiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide

• ChemBase ID: 500268
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: s1c(cc2c1cccc2)CNC1CCN(c2cc(NC(=O)c3ccncc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C26H26N4OS/c31-26(19-8-12-27-13-9-19)29-22-5-3-6-23(17-22)30-14-10-21(11-15-30)28-18-24-16-20-4-1-2-7-25(20)32-24/h1-9,12-13,16-17,21,28H,10-11,14-15,18H2,(H,29,31)
• InChIKey: UBHFKVIZCPRHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(1-benzothiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-{4-[(1-benzothiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• Synonyms: N-(3-{4-[(1-benzothien-2-ylmethyl)amino]-1-piperidinyl}phenyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1498896
• LogD (pH = 7.4): 2.213003
• Log P: 4.3321977
• Molar Refractivity: 131.7564 cm^3
• Polarizability: 50.81157 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.47
• LOG S: -6.28
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6