3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 709800
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ncccc1)CCC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C23H36N4O2/c28-23(27-11-4-1-5-12-27)8-7-20-18-25(19-21-6-2-3-10-24-21)13-9-22(20)26-14-16-29-17-15-26/h2-3,6,10,20,22H,1,4-5,7-9,11-19H2/t20-,22+/m0/s1
• InChIKey: SCNXAFMDDWLIIB-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• Synonyms: 4-[(3S*,4R*)-3-[3-oxo-3-(1-piperidinyl)propyl]-1-(2-pyridinylmethyl)-4-piperidinyl]morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 0.24
• LOG S: -0.46

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.834737
• LogD (pH = 7.4): 0.33286968
• Log P: 1.1257426
• Molar Refractivity: 115.4886 cm^3
• Polarizability: 45.343006 Å^3
• Polar Surface Area: 48.91 Å^2