(3R,5R)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 355276
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-25-18-7-3-2-6-17(18)24-19(25)8-9-23-20(27)15-12-16(14-22-13-15)21(28)26-10-4-5-11-26/h2-3,6-7,15-16,22H,4-5,8-14H2,1H3,(H,23,27)/t15-,16-/m1/s1
• InChIKey: MVEBDOHOTPJJRN-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.773516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7879562
• LogD (pH = 7.4): -1.1393845
• Log P: 0.4223186
• Molar Refractivity: 107.3289 cm^3
• Polarizability: 42.82908 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.9
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5