(2R,3R)-3-[4-(3-methoxypropyl)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 396964
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CC1)CCCOC)O)CCNCC2
• Canonical SMILES: COCCCC1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H34N2O2/c1-26-16-4-5-17-8-14-24(15-9-17)20-18-6-2-3-7-19(18)22(21(20)25)10-12-23-13-11-22/h2-3,6-7,17,20-21,23,25H,4-5,8-16H2,1H3/t20-,21+/m1/s1
• InChIKey: CHQPHDSGPPAXOS-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[4-(3-methoxypropyl)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[4-(3-methoxypropyl)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[4-(3-methoxypropyl)-1-piperidinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.382363
• LogD (pH = 7.4): -2.2365935
• Log P: 2.219963
• Molar Refractivity: 106.2154 cm^3
• Polarizability: 41.897205 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -2.62
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5