2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyridin-4-amine

• ChemBase ID: 448338
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)c2cc(N)ccn2)CC1
• Canonical SMILES: O=C(c1nccc(c1)N)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C18H25N7O/c19-14-3-6-20-17(11-14)18(26)24-9-4-16(5-10-24)25-13-15(21-22-25)12-23-7-1-2-8-23/h3,6,11,13,16H,1-2,4-5,7-10,12H2,(H2,19,20)
• InChIKey: HZYADMHIONBAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyridin-4-amine
• IUPAC Traditional name: 2-{4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyridin-4-amine
• Synonyms: 2-({4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}carbonyl)pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9702199
• LogD (pH = 7.4): -0.34751174
• Log P: -0.103976995
• Molar Refractivity: 111.4442 cm^3
• Polarizability: 37.432297 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -2.3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4