1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 409376
• Molecular Formular: C19H29ClN2O3
• Molecular Mass: 368.89816
• Monoisotopic Mass: 368.18667048
• SMILES: c1(c(c(CN2CC(CN3CCCCC3)(CC2)O)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H29ClN2O3/c1-24-16-7-6-15(17(20)18(16)25-2)12-22-11-8-19(23,14-22)13-21-9-4-3-5-10-21/h6-7,23H,3-5,8-14H2,1-2H3
• InChIKey: YUMRWYOLPKNHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-(2-chloro-3,4-dimethoxybenzyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7618946
• LogD (pH = 7.4): -0.12686935
• Log P: 2.254224
• Molar Refractivity: 101.2415 cm^3
• Polarizability: 39.731583 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -3.41
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6