N-(2-methoxyethyl)-3-({1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 498080
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)[C@@H]1NCCC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C20H29N3O4/c1-26-13-10-22-19(24)15-4-2-5-17(14-15)27-16-7-11-23(12-8-16)20(25)18-6-3-9-21-18/h2,4-5,14,16,18,21H,3,6-13H2,1H3,(H,22,24)/t18-/m1/s1
• InChIKey: BKMVLGYGUHWWDY-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-({1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-({1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-(2-methoxyethyl)-3-[(1-D-prolylpiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.984152
• LogD (pH = 7.4): -2.1354713
• Log P: 0.22282018
• Molar Refractivity: 102.6827 cm^3
• Polarizability: 39.768944 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.26
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7