1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1-methylcyclopropyl)propan-1-one

• ChemBase ID: 473492
• Molecular Formular: C18H32N2O3
• Molecular Mass: 324.45828
• Monoisotopic Mass: 324.24129289
• SMILES: N1(C(=O)CCC2(CC2)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C18H32N2O3/c1-18(4-5-18)3-2-17(22)20-12-15(10-16(13-20)14-21)11-19-6-8-23-9-7-19/h15-16,21H,2-14H2,1H3/t15-,16+/m1/s1
• InChIKey: HRTHAQFBSDWERM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1-methylcyclopropyl)propan-1-one
• IUPAC Traditional name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1-methylcyclopropyl)propan-1-one
• Synonyms: [(3S*,5R*)-1-[3-(1-methylcyclopropyl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3649732
• LogD (pH = 7.4): 0.16694432
• Log P: 0.4103914
• Molar Refractivity: 90.856 cm^3
• Polarizability: 35.74861 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.13
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6