N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 724142
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: N1(C(CCC(=O)NCC2(CCN(CC2)C)c2ccccc2)CCCC1)C
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)CCC1CCCCN1C)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-24-16-13-22(14-17-24,19-8-4-3-5-9-19)18-23-21(26)12-11-20-10-6-7-15-25(20)2/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H,23,26)
• InChIKey: AETOQZVZBXCDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.621975 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.23071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.002647
• LogD (pH = 7.4): -1.0793726
• Log P: 2.519905
• Molar Refractivity: 108.8204 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.91