(1S,2S)-2-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase ID: 857706
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1([C@@H]2[C@@H](O)CCCC2)CCN(Cc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H30N2O3/c1-23-18-9-5-6-15(19(18)24-2)14-20-10-12-21(13-11-20)16-7-3-4-8-17(16)22/h5-6,9,16-17,22H,3-4,7-8,10-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: CITWBVVCAZCEFE-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-[4-(2,3-dimethoxybenzyl)-1-piperazinyl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5965395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88852346
• LogD (pH = 7.4): 0.8016181
• Log P: 2.1707866
• Molar Refractivity: 95.9529 cm^3
• Polarizability: 37.83298 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -1.03
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3