N-[(1-butylpiperidin-4-yl)methyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 785812
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: C(=O)(c1cc(C2CNCC2)ccc1)NCC1CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCC(CC1)CNC(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C21H33N3O/c1-2-3-11-24-12-8-17(9-13-24)15-23-21(25)19-6-4-5-18(14-19)20-7-10-22-16-20/h4-6,14,17,20,22H,2-3,7-13,15-16H2,1H3,(H,23,25)
• InChIKey: LTVCDAYDSXMYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-butylpiperidin-4-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(1-butylpiperidin-4-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(1-butyl-4-piperidinyl)methyl]-3-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.079247
• LogD (pH = 7.4): -2.8137214
• Log P: 2.597318
• Molar Refractivity: 104.9188 cm^3
• Polarizability: 40.4731 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -4.07
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7