{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 747567
• Molecular Formular: C21H31N3OS
• Molecular Mass: 373.55534
• Monoisotopic Mass: 373.21878363
• SMILES: s1c(ccc1C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C21H31N3OS/c1-18-3-4-21(26-18)17-24(15-19-5-9-22-10-6-19)16-20-7-11-23(12-8-20)13-14-25-2/h3-6,9-10,20H,7-8,11-17H2,1-2H3
• InChIKey: GSNWDPBKLRIMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(5-methyl-2-thienyl)methyl]-N-(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8441167
• LogD (pH = 7.4): 0.23261172
• Log P: 3.4206169
• Molar Refractivity: 110.3152 cm^3
• Polarizability: 42.70834 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -1.49
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8