1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 318583
• Molecular Formular: C24H29ClN2O3
• Molecular Mass: 428.95166
• Monoisotopic Mass: 428.18667048
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: CC1CN(CCC(=O)N2CCC(CC2)Oc2ccc(cc2)Cl)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H29ClN2O3/c1-18-16-26(17-19-4-2-3-5-23(19)29-18)13-12-24(28)27-14-10-22(11-15-27)30-21-8-6-20(25)7-9-21/h2-9,18,22H,10-17H2,1H3
• InChIKey: GGZLIRQXXJGBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• Synonyms: 4-{3-[4-(4-chlorophenoxy)-1-piperidinyl]-3-oxopropyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88696367
• LogD (pH = 7.4): 2.658146
• Log P: 3.6136827
• Molar Refractivity: 118.7023 cm^3
• Polarizability: 46.505543 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -4.25
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5