(1s,4s)-N1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine

• ChemBase ID: 768625
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N[C@@H]2CC[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c22-17-2-4-18(5-3-17)24-20-6-1-16(15-23-20)21(27)26-9-7-19(8-10-26)25-11-13-28-14-12-25/h1,6,15,17-19H,2-5,7-14,22H2,(H,23,24)/t17-,18+
• InChIKey: DWMXYLZQUUTBSS-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine
• IUPAC Traditional name: (1s,4s)-N1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine
• Synonyms: cis-N-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.7977414
• LogD (pH = 7.4): -2.8105326
• Log P: 0.23477736
• Molar Refractivity: 112.147 cm^3
• Polarizability: 42.58833 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.57
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4