{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 347426
• Molecular Formular: C21H31ClN4OS
• Molecular Mass: 423.01504
• Monoisotopic Mass: 422.19071031
• SMILES: n1c(sc(c1Cl)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)N1CCCC1
• Canonical SMILES: CN(Cc1sc(nc1Cl)N1CCCC1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H31ClN4OS/c1-16-5-6-18(27-16)14-25-11-7-17(8-12-25)13-24(2)15-19-20(22)23-21(28-19)26-9-3-4-10-26/h5-6,17H,3-4,7-15H2,1-2H3
• InChIKey: ALJQALRSKDUSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: {[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• Synonyms: 1-[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 4.58
• LOG S: -3.88

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3014599
• LogD (pH = 7.4): 2.165894
• Log P: 4.199876
• Molar Refractivity: 119.3245 cm^3
• Polarizability: 44.951828 Å^3
• Polar Surface Area: 35.75 Å^2