1-(piperidin-3-ylmethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 594256
• Molecular Formular: C16H27N3S
• Molecular Mass: 293.47068
• Monoisotopic Mass: 293.19256888
• SMILES: N1(Cc2sccc2)CCN(CC2CNCCC2)CCC1
• Canonical SMILES: C1CCC(CN1)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H27N3S/c1-4-15(12-17-6-1)13-18-7-3-8-19(10-9-18)14-16-5-2-11-20-16/h2,5,11,15,17H,1,3-4,6-10,12-14H2
• InChIKey: UUCDXTRAIIGPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(piperidin-3-ylmethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(3-piperidinylmethyl)-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.551341
• LogD (pH = 7.4): -2.5284817
• Log P: 1.8805189
• Molar Refractivity: 87.2817 cm^3
• Polarizability: 34.206127 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -1.85
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4