[(1,4-dimethylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase ID: 767990
• Molecular Formular: C20H29N3S
• Molecular Mass: 343.52936
• Monoisotopic Mass: 343.20821894
• SMILES: c1(c(ccs1)C)CN(CC1(CCN(CC1)C)C)Cc1ncccc1
• Canonical SMILES: CN1CCC(CC1)(C)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H29N3S/c1-17-7-13-24-19(17)15-23(14-18-6-4-5-10-21-18)16-20(2)8-11-22(3)12-9-20/h4-7,10,13H,8-9,11-12,14-16H2,1-3H3
• InChIKey: XNSHTPZUZDJSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,4-dimethylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [(1,4-dimethylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• Synonyms: 1-(1,4-dimethylpiperidin-4-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8836474
• LogD (pH = 7.4): 1.2368199
• Log P: 3.7946258
• Molar Refractivity: 103.1325 cm^3
• Polarizability: 40.185696 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -2.42
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6