dimethyl[2-({[1-(propan-2-yl)piperidin-4-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine

• ChemBase ID: 588815
• Molecular Formular: C18H33N3S
• Molecular Mass: 323.53972
• Monoisotopic Mass: 323.23951907
• SMILES: N1(CCC(CN(Cc2cscc2)CCN(C)C)CC1)C(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C18H33N3S/c1-16(2)21-8-5-17(6-9-21)13-20(11-10-19(3)4)14-18-7-12-22-15-18/h7,12,15-17H,5-6,8-11,13-14H2,1-4H3
• InChIKey: BJMVXSQNAPEYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-({[1-(propan-2-yl)piperidin-4-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC Traditional name: (2-{[(1-isopropylpiperidin-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• Synonyms: N-[(1-isopropylpiperidin-4-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.068555
• LogD (pH = 7.4): -1.3457216
• Log P: 2.974519
• Molar Refractivity: 99.1621 cm^3
• Polarizability: 38.628307 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -3.62
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 8