[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 626997
• Molecular Formular: C22H31N3S
• Molecular Mass: 369.56664
• Monoisotopic Mass: 369.22386901
• SMILES: N1(CCC(CN(Cc2sccc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccs1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N3S/c1-2-7-21(6-1)25-12-9-19(10-13-25)16-24(18-22-8-4-14-26-22)17-20-5-3-11-23-15-20/h3-5,8,11,14-15,19,21H,1-2,6-7,9-10,12-13,16-18H2
• InChIKey: MTNAOIFLJZNSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-2-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2209687
• LogD (pH = 7.4): 0.252271
• Log P: 4.1764336
• Molar Refractivity: 110.6286 cm^3
• Polarizability: 43.225353 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.95
• LOG S: -2.89
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7