6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 757760
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN(CC1)CC1CC1)NCCCc1ccccn1
• InChI: InChI=1S/C22H29N5O/c28-22(24-11-3-5-20-4-1-2-10-23-20)19-8-9-21(25-16-19)27-14-12-26(13-15-27)17-18-6-7-18/h1-2,4,8-10,16,18H,3,5-7,11-15,17H2,(H,24,28)
• InChIKey: JJRXQPXUUHAQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[4-(cyclopropylmethyl)-1-piperazinyl]-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35892102
• LogD (pH = 7.4): 1.46576
• Log P: 2.2740345
• Molar Refractivity: 111.9983 cm^3
• Polarizability: 42.422523 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -5.23
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8