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

• ChemBase ID: 577123
• Molecular Formular: C21H32N4OS
• Molecular Mass: 388.56998
• Monoisotopic Mass: 388.22968266
• SMILES: c1(ncc(s1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H32N4OS/c1-17-5-6-19(26-17)15-24-11-7-18(8-12-24)14-23(2)16-20-13-22-21(27-20)25-9-3-4-10-25/h5-6,13,18H,3-4,7-12,14-16H2,1-2H3
• InChIKey: TZUYDWSYBYOPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8147855
• LogD (pH = 7.4): 0.50519276
• Log P: 3.375654
• Molar Refractivity: 113.4584 cm^3
• Polarizability: 42.989975 Å^3
• Polar Surface Area: 35.75 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: 3.85
• LOG S: -3.52
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 7