N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 568459
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C1=C(C)OCCO1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H34N2O4/c1-4-25(23(26)22-18(2)28-13-14-29-22)17-20-8-6-11-24(16-20)12-10-19-7-5-9-21(15-19)27-3/h5,7,9,15,20H,4,6,8,10-14,16-17H2,1-3H3
• InChIKey: QKAICAXVWIDWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2306808
• LogD (pH = 7.4): 0.39520183
• Log P: 1.9319905
• Molar Refractivity: 116.9543 cm^3
• Polarizability: 44.65435 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: -3.17
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6