N-(adamantan-2-ylmethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 522699
• Molecular Formular: C27H40N2O3
• Molecular Mass: 440.6181
• Monoisotopic Mass: 440.30389315
• SMILES: C12C(C3CC(C1)CC(C3)C2)CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C27H40N2O3/c1-17(2)29-8-6-23(7-9-29)32-26-15-20(4-5-25(26)31-3)27(30)28-16-24-21-11-18-10-19(13-21)14-22(24)12-18/h4-5,15,17-19,21-24H,6-14,16H2,1-3H3,(H,28,30)
• InChIKey: SGHPJQJLIAYPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-(2-adamantylmethyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.691378
• LogD (pH = 7.4): 2.3066583
• Log P: 3.8673165
• Molar Refractivity: 127.913 cm^3
• Polarizability: 49.95582 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -5.48
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5