(2R)-2-amino-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 396905
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: N(C(=O)[C@H](N)C)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: C[C@H](C(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C)N
• InChI: InChI=1S/C21H35N5O/c1-17(22)21(27)26(15-18-3-9-23-10-4-18)16-19-5-13-25(14-6-19)20-7-11-24(2)12-8-20/h3-4,9-10,17,19-20H,5-8,11-16,22H2,1-2H3/t17-/m1/s1
• InChIKey: BIPRPUBPCTUALH-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: (2R)-2-amino-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• Synonyms: N~1~-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N~1~-(pyridin-4-ylmethyl)-D-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.7615805
• LogD (pH = 7.4): -3.6974769
• Log P: 0.0827119
• Molar Refractivity: 110.2888 cm^3
• Polarizability: 43.227997 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.17
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 6