4-{4-[(1-benzothiophen-2-ylmethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 795253
• Molecular Formular: C27H28N4OS
• Molecular Mass: 456.60242
• Monoisotopic Mass: 456.19838254
• SMILES: s1c(cc2c1cccc2)CNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cc2c(s1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C27H28N4OS/c32-27(30-18-20-4-3-13-28-17-20)21-7-9-24(10-8-21)31-14-11-23(12-15-31)29-19-25-16-22-5-1-2-6-26(22)33-25/h1-10,13,16-17,23,29H,11-12,14-15,18-19H2,(H,30,32)
• InChIKey: XONCRKGFCAIBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(1-benzothiophen-2-ylmethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-{4-[(1-benzothiophen-2-ylmethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-{4-[(1-benzothien-2-ylmethyl)amino]-1-piperidinyl}-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7868637
• LogD (pH = 7.4): 1.9189272
• Log P: 4.039102
• Molar Refractivity: 134.8106 cm^3
• Polarizability: 52.46388 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.1
• LOG S: -6.74
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7