3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 372125
• Molecular Formular: C24H35N3OS
• Molecular Mass: 413.6192
• Monoisotopic Mass: 413.25008376
• SMILES: c1(sc2c(c1)cccc2)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C24H35N3OS/c1-25-14-11-21(12-15-25)26(2)24(28)10-9-19-6-5-13-27(17-19)18-22-16-20-7-3-4-8-23(20)29-22/h3-4,7-8,16,19,21H,5-6,9-15,17-18H2,1-2H3
• InChIKey: KMLKKXPQPZPSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8753994
• LogD (pH = 7.4): 0.28650457
• Log P: 3.374557
• Molar Refractivity: 122.2726 cm^3
• Polarizability: 48.791016 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -3.14
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6