N-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyridin-2-amine

• ChemBase ID: 548382
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-14-7-8-15(2)20-19(14)16(3)21(25-20)22(27)26-12-9-17(10-13-26)24-18-6-4-5-11-23-18/h4-8,11,17,25H,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: PMRLDWBBLVNQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyridin-2-amine
• IUPAC Traditional name: N-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyridin-2-amine
• Synonyms: N-{1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.500946
• LogD (pH = 7.4): 3.4272377
• Log P: 3.4897113
• Molar Refractivity: 110.8888 cm^3
• Polarizability: 41.99712 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.5
• LOG S: -3.98
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3