3-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase ID: 423616
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(CC2)CCC(=O)Nc2ccccc2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H28N4O2S/c1-14-13-17(23-20(27)21-14)19(26)24-11-9-15(10-12-24)7-8-18(25)22-16-5-3-2-4-6-16/h2-6,14-15,17H,7-13H2,1H3,(H,22,25)(H2,21,23,27)/t14-,17+/m1/s1
• InChIKey: BTIQGYVLSPZYEB-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC Traditional name: 3-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}-N-phenylpropanamide
• Synonyms: 3-(1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-4-piperidinyl)-N-phenylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.75
• LOG S: -4.96
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 3

JChem

• Molar Refractivity: 111.5229 cm^3
• Polarizability: 42.76659 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.803112
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7493294
• LogD (pH = 7.4): 1.7493293
• Log P: 1.7493294