1-(3,5-dichloro-4-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 486629
• Molecular Formular: C18H24Cl2N2O2
• Molecular Mass: 371.30136
• Monoisotopic Mass: 370.12148338
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24Cl2N2O2/c1-13-15(19)10-14(11-16(13)20)17(23)22-8-4-18(24,5-9-22)12-21-6-2-3-7-21/h10-11,24H,2-9,12H2,1H3
• InChIKey: MTQQIYGEELXWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(3,5-dichloro-4-methylbenzoyl)-4-(1-pyrrolidinylmethyl)-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.18
• LOG S: -4.62
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.77227104
• LogD (pH = 7.4): 0.32949054
• Log P: 2.6590192
• Molar Refractivity: 98.7546 cm^3
• Polarizability: 37.80575 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.328552
• H Acceptors: 3
• H Donor: 1