{1-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]piperidin-3-yl}methanol

• ChemBase ID: 863806
• Molecular Formular: C18H35N3O
• Molecular Mass: 309.49
• Monoisotopic Mass: 309.27801276
• SMILES: N1(CC(CO)CCC1)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: OCC1CCCN(C1)CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H35N3O/c22-15-16-2-1-12-21(14-16)13-11-20-17-3-5-18(6-4-17)7-9-19-10-8-18/h16-17,19-20,22H,1-15H2
• InChIKey: PKBJKCIXVMZOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]piperidin-3-yl}methanol
• IUPAC Traditional name: [1-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)piperidin-3-yl]methanol
• Synonyms: {1-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43147
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.606758
• LogD (pH = 7.4): -4.6978064
• Log P: 0.89237565
• Molar Refractivity: 92.4241 cm^3
• Polarizability: 36.906666 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -1.69
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5