ethyl 1-(5-chloro-2-methoxybenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase ID: 680631
• Molecular Formular: C19H26ClNO5S
• Molecular Mass: 415.93144
• Monoisotopic Mass: 415.12202162
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1OC)CC1CC1
• InChI: InChI=1S/C19H26ClNO5S/c1-3-26-18(22)19(13-14-4-5-14)8-10-21(11-9-19)27(23,24)17-12-15(20)6-7-16(17)25-2/h6-7,12,14H,3-5,8-11,13H2,1-2H3
• InChIKey: GFHTUKFHMOXVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-chloro-2-methoxybenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-chloro-2-methoxybenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3172596
• LogD (pH = 7.4): 3.3172596
• Log P: 3.3172596
• Molar Refractivity: 103.6263 cm^3
• Polarizability: 41.476215 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.86
• LOG S: -3.93
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4