4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 590275
• Molecular Formular: C23H34ClN5S
• Molecular Mass: 448.06756
• Monoisotopic Mass: 447.22234479
• SMILES: n1c(sc(c1Cl)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)N(C)C
• Canonical SMILES: CN(c1sc(c(n1)Cl)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H34ClN5S/c1-27(2)23-26-22(24)21(30-23)17-28(16-19-6-5-11-25-14-19)15-18-9-12-29(13-10-18)20-7-3-4-8-20/h5-6,11,14,18,20H,3-4,7-10,12-13,15-17H2,1-2H3
• InChIKey: UKPBBMGAKZTXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 4-chloro-5-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37583417
• LogD (pH = 7.4): 1.7758837
• Log P: 4.6713
• Molar Refractivity: 128.4992 cm^3
• Polarizability: 49.090954 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.97
• LOG S: -3.32
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7