1-(4-{4-chloro-2-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 433935
• Molecular Formular: C22H32ClN3O3
• Molecular Mass: 421.96078
• Monoisotopic Mass: 421.21321958
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)CC
• InChI: InChI=1S/C22H32ClN3O3/c1-4-24(5-2)18-8-11-26(15-18)22(28)20-14-17(23)6-7-21(20)29-19-9-12-25(13-10-19)16(3)27/h6-7,14,18-19H,4-5,8-13,15H2,1-3H3
• InChIKey: XWKXXWWAISRYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-chloro-2-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-chloro-2-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• Synonyms: 1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-N,N-diethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6928799
• LogD (pH = 7.4): -0.30361268
• Log P: 1.6517744
• Molar Refractivity: 116.003 cm^3
• Polarizability: 44.62033 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -2.37
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3