N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxane-4-carboxamide

• ChemBase ID: 480665
• Molecular Formular: C21H31ClN2O2
• Molecular Mass: 378.93604
• Monoisotopic Mass: 378.20740592
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1CCOCC1)C
• InChI: InChI=1S/C21H31ClN2O2/c1-23(21(25)19-9-13-26-14-10-19)15-18-3-2-11-24(16-18)12-8-17-4-6-20(22)7-5-17/h4-7,18-19H,2-3,8-16H2,1H3
• InChIKey: VPOCVQVKLAGDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxane-4-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxane-4-carboxamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2658674
• LogD (pH = 7.4): 1.2756698
• Log P: 2.9842122
• Molar Refractivity: 107.3527 cm^3
• Polarizability: 41.70261 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.14
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6