3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

• ChemBase ID: 352087
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(C(=O)Nc2cc(CN3CCCCC3)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-18-8-3-6-13-26(18)21-16-25(17-21)22(27)23-20-10-7-9-19(14-20)15-24-11-4-2-5-12-24/h7,9-10,14,18,21H,2-6,8,11-13,15-17H2,1H3,(H,23,27)
• InChIKey: MUUDUPLGBNFTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• IUPAC Traditional name: 3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• Synonyms: 3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.320352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.231575
• LogD (pH = 7.4): 1.2322733
• Log P: 3.2903535
• Molar Refractivity: 112.3569 cm^3
• Polarizability: 42.99615 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.26
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4