3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 324670
• Molecular Formular: C23H27N3OS
• Molecular Mass: 393.54498
• Monoisotopic Mass: 393.1874835
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3OS/c27-23(25-16-19-4-3-11-24-15-19)8-7-18-9-12-26(13-10-18)17-21-14-20-5-1-2-6-22(20)28-21/h1-6,11,14-15,18H,7-10,12-13,16-17H2,(H,25,27)
• InChIKey: MJPRDAJNAOSKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.62
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.09724248
• LogD (pH = 7.4): 1.4599205
• Log P: 3.5529218
• Molar Refractivity: 114.4575 cm^3
• Polarizability: 45.630726 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.362431
• H Acceptors: 3