N-ethyl-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 434237
• Molecular Formular: C20H30N4S
• Molecular Mass: 358.544
• Monoisotopic Mass: 358.21911798
• SMILES: n1c(csc1CN1CC(N(Cc2ccncc2)CC)CCC1)C(C)C
• Canonical SMILES: CCN(C1CCCN(C1)Cc1scc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H30N4S/c1-4-24(12-17-7-9-21-10-8-17)18-6-5-11-23(13-18)14-20-22-19(15-25-20)16(2)3/h7-10,15-16,18H,4-6,11-14H2,1-3H3
• InChIKey: ITYUARFLRFFEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: N-ethyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.06683174
• LogD (pH = 7.4): 1.5952183
• Log P: 3.3693118
• Molar Refractivity: 105.3636 cm^3
• Polarizability: 41.13808 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -2.12
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5