4-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}oxy)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase ID: 570057
• Molecular Formular: C19H29ClN4O3
• Molecular Mass: 396.91156
• Monoisotopic Mass: 396.19281849
• SMILES: N1(C(=O)[C@H](N)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)[C@H](N)C)C
• InChI: InChI=1S/C19H29ClN4O3/c1-13(21)19(26)24-9-6-15(7-10-24)27-17-5-4-14(12-16(17)20)18(25)22-8-11-23(2)3/h4-5,12-13,15H,6-11,21H2,1-3H3,(H,22,25)/t13-/m1/s1
• InChIKey: YIVXHWMJASAXCG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}oxy)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 4-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}oxy)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 4-[(1-D-alanylpiperidin-4-yl)oxy]-3-chloro-N-[2-(dimethylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1270003
• LogD (pH = 7.4): -1.7488579
• Log P: 0.410915
• Molar Refractivity: 106.8961 cm^3
• Polarizability: 41.38632 Å^3
• Polar Surface Area: 87.9 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: 1.28
• LOG S: -3.19
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7