N-[3-(methylamino)propyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 396816
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: N1(CC(C(=O)NCCCNC)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CNCCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H35N5O/c1-22-9-3-10-24-21(27)19-4-2-13-26(17-19)20-7-14-25(15-8-20)16-18-5-11-23-12-6-18/h5-6,11-12,19-20,22H,2-4,7-10,13-17H2,1H3,(H,24,27)
• InChIKey: CPEVZXWUPXZJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(methylamino)propyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[3-(methylamino)propyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.118502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.836204
• LogD (pH = 7.4): -5.396594
• Log P: 0.06508417
• Molar Refractivity: 110.4315 cm^3
• Polarizability: 43.228065 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -1.93
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 8