1-[1-(propan-2-yl)piperidine-4-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 544257
• Molecular Formular: C19H31N3OS
• Molecular Mass: 349.53394
• Monoisotopic Mass: 349.21878363
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C19H31N3OS/c1-16(2)21-10-6-17(7-11-21)19(23)22-9-4-8-20(12-13-22)15-18-5-3-14-24-18/h3,5,14,16-17H,4,6-13,15H2,1-2H3
• InChIKey: NWXDDDGXRUDCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)piperidine-4-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1-isopropylpiperidine-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(1-isopropyl-4-piperidinyl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.4947734
• LogD (pH = 7.4): -0.33398238
• Log P: 2.2215064
• Molar Refractivity: 101.571 cm^3
• Polarizability: 39.40357 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -4.0
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4