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

• ChemBase ID: 842109
• Molecular Formular: C23H34N4S
• Molecular Mass: 398.60786
• Monoisotopic Mass: 398.25041811
• SMILES: n1c(sc(c1)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C
• Canonical SMILES: Cc1ncc(s1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H34N4S/c1-19-25-14-23(28-19)18-26(15-20-7-5-11-24-13-20)16-21-8-6-12-27(17-21)22-9-3-2-4-10-22/h5,7,11,13-14,21-22H,2-4,6,8-10,12,15-18H2,1H3
• InChIKey: HAEGXCXFVVAFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.88105077
• LogD (pH = 7.4): 0.6162121
• Log P: 3.6639743
• Molar Refractivity: 117.6741 cm^3
• Polarizability: 45.939026 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: -3.03
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7