3-{1-[2-(adamantan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 374273
• Molecular Formular: C27H45N3O2
• Molecular Mass: 443.6651
• Monoisotopic Mass: 443.3511777
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C27H45N3O2/c1-28-10-7-24(8-11-28)29(2)25(31)6-5-20-4-3-9-30(19-20)26(32)18-27-15-21-12-22(16-27)14-23(13-21)17-27/h20-24H,3-19H2,1-2H3
• InChIKey: WSQVOTGSTUMHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(adamantan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[2-(adamantan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-[1-(1-adamantylacetyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5166642
• LogD (pH = 7.4): 1.2238977
• Log P: 2.4042702
• Molar Refractivity: 129.1008 cm^3
• Polarizability: 50.75645 Å^3
• Polar Surface Area: 43.86 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: 2.34
• LOG S: -3.88
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6