N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-hydroxy-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 681108
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCO)CC2OCCC2)CC1
• Canonical SMILES: OCCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N2O3/c26-12-9-23(27)25(17-22-6-3-13-28-22)16-18-7-10-24(11-8-18)21-14-19-4-1-2-5-20(19)15-21/h1-2,4-5,18,21-22,26H,3,6-17H2
• InChIKey: MYHRHJKVTRYBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-hydroxy-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-hydroxy-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5355614
• LogD (pH = 7.4): -0.269476
• Log P: 1.8556143
• Molar Refractivity: 111.5321 cm^3
• Polarizability: 43.33813 Å^3
• Polar Surface Area: 53.01 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: 1.77
• LOG S: -3.53
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7