[(1-cyclohexylpiperidin-3-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 582952
• Molecular Formular: C24H35N3S
• Molecular Mass: 397.6198
• Monoisotopic Mass: 397.25516914
• SMILES: N1(CC(CN(Cc2sc(cc2)C)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H35N3S/c1-20-11-12-24(28-20)19-26(16-21-7-5-13-25-15-21)17-22-8-6-14-27(18-22)23-9-3-2-4-10-23/h5,7,11-13,15,22-23H,2-4,6,8-10,14,16-19H2,1H3
• InChIKey: VDWYWIHJZIJUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-[(5-methyl-2-thienyl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.05214625
• LogD (pH = 7.4): 1.991287
• Log P: 5.3084197
• Molar Refractivity: 120.1871 cm^3
• Polarizability: 46.833385 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.84
• LOG S: -3.96
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7